WHC is still in active development. Read this to understand our approach.
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Caffeine (data page)

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Data

InChI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Synonyms: Caffine,HB2846,BRD-K02404261-001-03-5,Cafeina,1,3,7-trimethyl-3,7-dihydropurine-2,6-dione,GTPL407,Coffein,Bayer Select Headache Pain (Salt/Mix),Kofein [Czech], Caffenium,Anacin Maximum Strength,WLN: T56 BN DN FNVNVJ B1 F1 H1,BIM-0050216.0001, Caffedrine, Cafecon,P-A-C Analgesic Tablets,MEGxp0_001350,HMS2232M13, Percutafeine,Kofein,Mateina,BSPBio_001921,Caffeine 10 microg/mL in Methanol,MLS001056714,CAFFEINE [FCC], Dexitac,Caffeine solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material, Coffeinum,CAFFEINE COMPONENT OF FIORICET,BDBM10849,Phensal, 1,3,7-Trimethylxanthine,Respia (TN), P-A-C Analgesic Tablets,teina,AB00051930-09,Miudol,KBio1_000730,Caffeine, SAJ special grade, >=98.5%, Vivarin,Caffedrine,Probes1_000150, Propoxyphene Compound 65,NCGC00259234-01,Coffeinum,Caffeine, British Pharmacopoeia (BP) Reference Standard,Caffein,THEOPHYLLINE IMPURITY A [EP IMPURITY], Republic Drug Brand of Caffeine, TNP00310, Teina,Z112207564,Bio1_000962,Cafeine,Xanthine, 1,3,7-trimethyl,CAS-58-08-2, Caffine,Cafamil,CFF,NORGESIC COMPONENT CAFFEINE,C07481,TNP00310,SMR000326667,NCGC00090699-09,Caffeine,DSSTox_RID_75448,SYNALGOS-DC-A COMPONENT CAFFEINE, 1-methyltheobromine, Xanthine, 1,3,7-trimethyl,Propoxyphene Compound 65 (Salt/Mix),1,3,7-Trimethylpurine-2,6-dione,CAFFEINE COMPONENT OF INVAGESIC FORTE,C8H10N4O2,Melting point standard 235-237C, analytical standard,CAFFEINE COMPONENT OF ORPHENGESIC FORTE, Hycomine Compound,CAFFEINE [MI],CAFFEINE COMPONENT OF INVAGESIC,Guaranine,PDSP1_001016,EC 200-362-1,3g6m,CAFFEINE COMPONENT OF DHC PLUS,CCRIS 1314, Caffeine solution,NCGC00015208-15,5-26-13-00558 (Beilstein Handbook Reference),Caffeine, Pharmaceutical Secondary Standard; Certified Reference Material, Coffein [German],DSSTox_GSID_20232,SCHEMBL5671, Anacin Maximum Strength,NCGC00168808-02, Theophylline, 7-methyl,ANOQUAN COMPONENT CAFFEINE,CAFFEINE [INCI],Tox21_500228,Caffeine, PharmaGrade, EP, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production,1,3,7-Trimethylxanthine,KBio2_004349,BIDD:GT0632,MFCD00005758, Caffeine (natural),CAFFEINE [FHFI],CAFFEINUM [HPUS],PDSP1_001235,Vivarin,PENTOXIFYLLINE IMPURITY F [EP IMPURITY],1l5q,F3371-0262,1,3,7-Trimethylxantine,NCGC00015208-03, Caffeine, anhydrous, Anhydrous caffeine (JP15),Refresh'n,caffenium,Durvitan, Natural Caffeinum,Theophylline Me,Caffeine, BioXtra, Miudol,Dexitac,1, 3, 7-Trimethylxanthine,1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione, Cafeine, Coffeine,Coffein [German],BRD-K02404261-001-07-6, Caffein,1-methyltheobromine,NCGC00090699-08,component of Percodan (Salt/Mix),ACon1_000085,NCGC00015208-07,KBio2_006917,Tox21_300010,Bio1_000473,BIDD:PXR0172,TRIAD COMPONENT CAFFEINE,C 0750,KBioGR_002325,SR-01000075187-8,Nodaca, Dexitac Stay Alert Stimulant, Component of Cafergot,CAFFEINE COMPONENT OF MEDIGESIC PLUS,CAFFEINE COMPONENT OF DARVON COMPOUND,3,7-dihydro-1,3,7-trimethyl-1H-purine,HMS2091O11,SK-65 Compound,CAFFEINE [II],DARVON COMPOUND COMPONENT CAFFEINE,CAFERGOT COMPONENT CAFFEINE,Caffeine, meets USP testing specifications, anhydrous,ANHYDROUS CAFFEINE [JAN],NCGC00015208-08,MolMap_000054, Hycomine,Caffeine 1.0 mg/ml in Methanol, Methyltheobromine,SK 65 Compound, Passauer Brand of Caffeine,Lopac-C-0750,FIORINAL COMPONENT CAFFEINE,Cafergot (Salt/Mix),SPBio_001222,DTXSID0020232,CAFFEINE COMPONENT OF TRIAD, Tirend,Caffeine, Sigma Reference Standard, vial of 250 mg, Mateina, Phensal,N2379,PMID28870136-Compound-52,95789-13-2,AS-15340,bmse000206,Caffeine, certified reference material, TraceCERT(R),EINECS 200-362-1,NCGC00090699-01, C 0750,Spectrum5_000423,Methyltheobromin,NCI-C02733,FEMA No. 2224,Tirend,component of Dilone (Salt/Mix),Spectrum3_000321,DIMENHYDRINATE IMPURITY C, SK-65 Compound,07E4FB58-FD79-4175-8E3D-05BF96954522,1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione,DTXCID40232, CU-01000012617-3,CAFFEINE [MART.],Monohydrate Caffeine,HMS502E12,DSSTox_CID_232, Coffein, SK 65 Compound,5-26-13-00558 (Beilstein),Caffeine, European Pharmacopoeia (EP) Reference Standard,Anhydrous caffeine,CAFFEINE(3-METHYL-13C),BIDD:ER0554, Methylxanthine theophylline,NCGC00090699-03,SYNALGOS-DC COMPONENT CAFFEINE, Pep-Back, Nodoz Maximum Strength Caplets,2a3b,NCGC00015208-20,Caffeine Melting Point Standard, Pharmaceutical Secondary Standard; Certified Reference Material,Lopac0_000228,NSC-755917,Cafecon,HMS3715D13,CAFFEINE [WHO-DD],SR-01000075187-4, Propoxyphene Compound-65,7-Methyltheophylline,NCGC00090699-06, Eldiatric C,NCGC00015208-12, Caffeina [Italian], Caffeine Pure,NCGC00260913-01,CAFFEINE [EP MONOGRAPH], Enerjets, Merck dura Brand of Caffeine,MIGERGOT COMPONENT CAFFEINE,Theine,HMS1920I09,A.S.A. and Codeine Compound,1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine,LP00228,DHCplus, 1-3-7-TRIMETHYLXANTHINE,NSC5036,SR-01000075187-1, Wake-Up, 1,3,7-Trimethylpurine-2,6-dione,114303-55-8, Thein,Caffeine, United States Pharmacopeia (USP) Reference Standard,CAFFEINE [VANDF],NCGC00090699-02,1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-,coffee,CAFFEINE COMPONENT OF NORGESIC,Caffeine [USP:BAN:JAN],SR-01000075187-7,HMS3260N17,MLS001066409, Koffein,Caffeine (USP),NCGC00015208-06,Stim, Monomethyl derivative of Theophylline,COFFEINUM [WHO-IP LATIN],1gfz,EXCEDRIN COMPONENT CAFFEINE,CAFFEINE COMPONENT OF FEMCET,PDSP2_001000,BRN 0017705, Coffeinum N,3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI), Guaranine,CU-01000012617-3,Theine, methyltheobromine,7-methyl Theophylline,Alert-pep, DHC Plus, Kofein,Hycomine, Cafipel, Caffeine (USP),Caffeine [BAN:JAN],FT-0664195,CAFFEINE COMPONENT OF MIGERGOT, Theobromine Me, Ercatab, Dasin, Midol Maximum Strength,NoDoz Caplets and Chewable Tablets,C2042,BRD-K02404261-001-02-7,Tox21_201685,Coffeine,component of P-A-C Compound (Salt/Mix),LANORINAL COMPONENT CAFFEINE,ESGIC COMPONENT CAFFEINE,1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione #,INVAGESIC FORTE COMPONENT CAFFEINE,Caffeine hydrous,NSC-5036,Caffeinum, Berlin-Chemie Brand of Caffeine, Keep Alert,3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein),Anacin,Methylxanthine theophylline,Eldiatric C,58-08-2,Caffeine solution, analytical standard, 1.0 mg/mL in methanol,CHEBI:27732,1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione,CAFFEINE COMPONENT OF SYNALGOS-DC,STK177283,AKOS000121334, Quick-Pep,CAFFEINE COMPONENT OF EXCEDRIN,KBioSS_001781, Anhydrous caffeine (TN),Caffeine melting point standard, United States Pharmacopeia (USP) Reference Standard,Koffein [German],N1379,NCGC00015208-01,1,7-Trimethylxanthine,AB00051930_10,SBI-0050216.P004,NCIOpen2_008255,NCGC00015208-11,3,3,7-trimethyl-1H-purine-2,6-dione,Caffeine, purum, anhydrous, >=99.0% (HPLC),CHEMBL113, Seid Brand of Caffeine,NCGC00015208-18,Theobromine Me,Caffeina,Probes2_000128,caffeine (1,3,7-trimethylxanthine),3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion,Quick-Pep, Diurex,Caffeine, powder, ReagentPlus(R),CAFFEINE COMPONENT OF ESGIC,NCGC00015208-17, Refresh'n, Tri-Aqua,ORPHENGESIC FORTE COMPONENT CAFFEINE,Caffeina [Italian],CAFFEINE [ORANGE BOOK], Alert-pep,Caffeine for system suitability, European Pharmacopoeia (EP) Reference Standard, GlaxoSmithKline Brand of Caffeine,NCGC00015208-14,INVAGESIC COMPONENT CAFFEINE,1,7-Trimethyl-2,6-dioxopurine,CS-M0795,NINDS_000730,Anhydrous caffeine (TN),FIORICET COMPONENT CAFFEINE,NCGC00015208-16,Cafipel,THEOPHYLLINE MONOHYDRATE IMPURITY A [EP IMPURITY], Caffedrine Caplets,NCGC00090699-04, Durvitan,NCGC00015208-02,Mettler-Toledo Calibration substance ME 18872, Caffeine, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC),Caffeine (natural),CCG-38825,CAFFEINE [WHO-IP], DHCplus,component of A.S.A. Compound (Salt/Mix),Propoxyphene Compound 65,NCGC00168808-01,Monomethyl derivative of Theophylline, Stim,TREZIX COMPONENT CAFFEINE,NCGC00254057-01, No Doz,NCGC00015208-05,UNII-3G6A5W338E,Thein,CAFFEINE COMPONENT OF CAFERGOT,IDI1_000730,CAFFEINE COMPONENT OF LANORINAL,DB-023002,Bio1_001451,CAFFEINE [IARC],1l7x, Cafeina,ORPHENGESIC COMPONENT CAFFEINE,Spectrum4_001782, Bristol-Myers Squibb Brand of Caffeine, Organex,Caffeine, anhydrous,Synalgos, Caffeine [BAN:JAN],202282-98-2, Anhydrous caffeine,NCGC00015208-13,Nix Nap,MLS001055341,AC-12774,Methyltheobromine, Nix Nap,NSC755917, Caffeine, synthetic, Kofein [Czech],1,3,7-Trimethyl-2,6-dioxopurine,caffeine,Caffeine, synthetic, Cafcit (TN),CAFFEINE [USP MONOGRAPH],D00528, Coffeinum Purrum, 3,7-dihydro-1,3,7-trimethyl-1H-purine, Theophylline Me,MEDIGESIC PLUS COMPONENT CAFFEINE,KBio3_001141,Caffeine melting point standard,SPECTRUM1500155,CAFFEINE COMPONENT OF FIORINAL,3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione,WIGRAINE COMPONENT CAFFEINE,Caffeine, anhydrous, tested according to Ph.Eur.,Theobromine, 1-methyl-,AI3-20154,Tri-Aqua,HMS3435F10,KBio2_001781,ZINC1084,Q60235,Pharmakon1600-01500155, No-Doz, Cafamil,CAFFEINE COMPONENT OF ANOQUAN,CAFFEINE [HSDB],Organex,CAFFEINE COMPONENT OF ORPHENGESIC,Koffein,Spectrum2_001261,3G6A5W338E,CAFFEINE ANHYDROUS,CAFFEINE-D3,SR-01000075187,FEMCET COMPONENT CAFFEINE,NCGC00015208-10,Anhydrous caffeine (JP15),NCGC00090699-07,NCGC00015208-29,EN300-21663, Percoffedrinol N,Xanthine,3,7-trimethyl,DivK1c_000730,cafeine,SDCCGMLS-0064595.P001,DIMENHYDRINATE IMPURITY C [EP IMPURITY], Caffeine, Monohydrate,DHC PLUS COMPONENT CAFFEINE,Z104507896,Caffeine, anhydrous, 99%, FCC, FG,DB00201,Anhydrous caffeine (JP17), Pierre Fabre Brand of Caffeine,Methyltheobromide,CAFFEINE COMPONENT OF WIGRAINE, 7-Methyltheophylline,EU-0100228, Caffeina,CAFFEINE COMPONENT OF SYNALGOS-DC-A,HMS3372J18,1-methyl-Theobromine,Caffeine 100 microg/mL in Methanol,1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, Thompson Brand 1 of Caffeine, Koffein [German],No-Doz,NSC 5036, Methyltheobromide, Theine,PDSP2_001219,Caffeine 2000 microg/mL in Water:Methanol (81:19 g/g),NCGC00015208-04,HSDB 36,SDCCGMLS-0064595.P002,1H-Purine-2, 3,7-dihydro-1,3,7-trimethyl-,CAFFEINE [USP-RS],NCGC00090699-05,Theophylline, 7-methyl, Thompson Brand 2 of Caffeine, 1,3,7-Trimethyl-2,6-dioxopurine, Nodaca,L000155,CAFFEINE ANHYDROUS [WHO-IP],Spectrum_001301, Quick Pep, Ultra Pep-Back,SDCCGSBI-0050216.P005

Estimated data

Solubility: -1.132 (log(S) in mol/L prediction using SolTranNet)

Addictivity Prediction: 57.8% (prediction based on www.mdpi.com)

Similarities

The following is a set of comparisons to understand the properties of this compound. This is still higly experimental and is still under active development. Please refer to our series of blog posts to fully understand our approach and its limitations. This information is for informational purposes only and should not be construed as medical advice.