| Phytochemical Name : Caffeine |
| PCNDIDC0007 |
| Pubchem CID : 2519 |
| Molecular formula: C8H10N4O2 |
| Canonical SMILES : CN1C=NC2=C1C(=O)N(C(=O)N2C)C |
Synonymes : caffeine|58-08-2|Guaranine|1,3,7-Trimethylxanthine|Methyltheobromine|Theine|Thein|Cafeina|Koffein|Mateina|Alert-pep|Caffein|Cafipel|Coffeine|Refresh'n|Caffedrine|Vivarin|Stim|Anhydrous caffeine|Cafamil|Cafecon|Caffine|Dexitac|Nodaca|No-Doz|Eldiatric C|Durvitan|Hycomine|Organex|7-Methyltheophylline|Nix Nap|Methyltheobromide|Coffeinum|Coffein|Caffeine, synthetic|Quick-Pep|3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione|Phensal|Tirend|1,3,7-Trimethylpurine-2,6-dione|1,3,7-Trimethyl-2,6-dioxopurine|Theophylline, 7-methyl|Tri-Aqua|Synalgos|Kofein|Miudol|Caffeine, anhydrous|DHCplus|Theobromine, 1-methyl-|1-methyltheobromine|1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-|Caffeine (natural)|Xanthine, 1,3,7-trimethyl|Propoxyphene Compound 65|Methylxanthine theophylline|Kofein [Czech]|Coffein [German]|Koffein [German]|caffenium|teina|Caffeina|Caffeina [Italian]|1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione|NCI-C02733|Theophylline Me|Theobromine Me|Hycomine Compound|CAFFEINE ANHYDROUS|FEMA No. 2224|cafeine|SK 65 Compound|SK-65 Compound|Caffeinum|Ercatab|Midol Maximum Strength|HSDB 36|Anacin Maximum Strength|Caffeine [BAN:JAN]|No Doz|P-A-C Analgesic Tablets|C8H10N4O2|BRN 0017705|NSC 5036|1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione|cafalgine|peyona|CCRIS 1314|Propoxyphene Compound-65|1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione|AI3-20154|NSC-5036|EINECS 200-362-1|Caffeine (USP)|A.S.A. and Codeine Compound|UNII-3G6A5W338E|Caffeine melting point standard|component of Cafergot|DTXSID0020232|CHEBI:27732|3G6A5W338E|Anhydrous caffeine (TN)|Monomethyl derivative of Theophylline|CHEMBL113|Caffeine [USP:BAN:JAN]|Anhydrous caffeine (JP15)|nymusa|DTXCID40232|ESGIC COMPONENT CAFFEINE|TRIAD COMPONENT CAFFEINE|CFF|DIMENHYDRINATE IMPURITY C|FEMCET COMPONENT CAFFEINE|TREZIX COMPONENT CAFFEINE|ANOQUAN COMPONENT CAFFEINE|CAFFEINE(3-METHYL-13C)|NSC5036|CAFERGOT COMPONENT CAFFEINE|EC 200-362-1|EXCEDRIN COMPONENT CAFFEINE|FIORICET COMPONENT CAFFEINE|FIORINAL COMPONENT CAFFEINE|MIGERGOT COMPONENT CAFFEINE|NORGESIC COMPONENT CAFFEINE|WIGRAINE COMPONENT CAFFEINE|CAFFEINE COMPONENT OF ESGIC|CAFFEINE COMPONENT OF TRIAD|DHC PLUS COMPONENT CAFFEINE|INVAGESIC COMPONENT CAFFEINE|LANORINAL COMPONENT CAFFEINE|5-26-13-00558 (Beilstein Handbook Reference)|CAFFEINE COMPONENT OF FEMCET|TNP00310|CAFFEINE COMPONENT OF ANOQUAN|ORPHENGESIC COMPONENT CAFFEINE|CAFFEINE COMPONENT OF CAFERGOT|CAFFEINE COMPONENT OF EXCEDRIN|CAFFEINE COMPONENT OF FIORICET|CAFFEINE COMPONENT OF FIORINAL|CAFFEINE COMPONENT OF MIGERGOT|CAFFEINE COMPONENT OF NORGESIC|CAFFEINE COMPONENT OF WIGRAINE|MFCD00005758|SYNALGOS-DC COMPONENT CAFFEINE|CAFFEINE COMPONENT OF DHC PLUS|CAFFEINE COMPONENT OF INVAGESIC|CAFFEINE COMPONENT OF LANORINAL|1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine|CAFFEINE COMPONENT OF ORPHENGESIC|MEDIGESIC PLUS COMPONENT CAFFEINE|SYNALGOS-DC-A COMPONENT CAFFEINE|CAFFEINE COMPONENT OF SYNALGOS-DC|DARVON COMPOUND COMPONENT CAFFEINE|INVAGESIC FORTE COMPONENT CAFFEINE|3,7-dihydro-1,3,7-trimethyl-1H-purine|CAFFEINE (IARC)|CAFFEINE [IARC]|CAFFEINE (II)|CAFFEINE [II]|CAFFEINE COMPONENT OF MEDIGESIC PLUS|CAFFEINE COMPONENT OF SYNALGOS-DC-A|ORPHENGESIC FORTE COMPONENT CAFFEINE|CAFFEINE COMPONENT OF DARVON COMPOUND|CAFFEINE COMPONENT OF INVAGESIC FORTE|CAFFEINE (MART.)|CAFFEINE [MART.]|CAFFEINE COMPONENT OF ORPHENGESIC FORTE|CAFFEINE-D3|Quick Pep|C 0750|3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion|CU-01000012617-3|CAFFEINE (EP MONOGRAPH)|CAFFEINE [EP MONOGRAPH]|CAFFEINE (USP MONOGRAPH)|CAFFEINE [USP MONOGRAPH]|202282-98-2|Percutafeine|Enerjets|Caffeine Pure|Coffeinum N|Coffeinum Purrum|Percoffedrinol N|Keep Alert|Natural Caffeinum|Pep-Back|Ultra Pep-Back|Wake-Up|Caffedrine Caplets|CAS-58-08-2|SMR000326667|Caffeine, Monohydrate|THEOPHYLLINE IMPURITY A (EP IMPURITY)|THEOPHYLLINE IMPURITY A [EP IMPURITY]|DIMENHYDRINATE IMPURITY C (EP IMPURITY)|DIMENHYDRINATE IMPURITY C [EP IMPURITY]|PENTOXIFYLLINE IMPURITY F (EP IMPURITY)|PENTOXIFYLLINE IMPURITY F [EP IMPURITY]|SR-01000075187|metilteobromina|Dexitac Stay Alert Stimulant|Kafeina|Respia|trimetilksantina|Asia migrine|Midron extra|Nodoz Maximum Strength Caplets|Caffeine hydrous|New Cetamol|Palergot-C|Shape Plus|Stay Alert|Methyltheophylline|1gfz|7-Metilteofillina|Caffeine, BioXtra|Monohydrate Caffeine|Caffeine (8CI)|Refresh''''n|Respia (TN)|1-methyl-Theobromine|7-methyl Theophylline|Cafergot (Salt/Mix)|1,7-Trimethylxanthine|137-Trimethylxanthine|Seid Brand of Caffeine|Spectrum_001301|1l5q|1l7x|2a3b|3g6m|1,3,7-trimetilxantina|CAFFEINE [FHFI]|CAFFEINE [HSDB]|CAFFEINE [INCI]|CAFFEINE [FCC]|Xanthine,3,7-trimethyl|CAFFEINE [MI]|Theine, methyltheobromine|1 3 7-trimetilksantina|CAFFEINE [VANDF]|CAFFEINUM [HPUS]|1,3,7-Trimethylxantine|Spectrum2_001261|Spectrum3_000321|Spectrum4_001782|Spectrum5_000423|Lopac-C-0750|1 3 7-Trimethylxanthine|bmse000206|CAFFEINE [USP-RS]|CAFFEINE [WHO-DD]|CAFFEINE [WHO-IP]|D0B3HD|MolMap_000054|Passauer Brand of Caffeine|Probes1_000150|Probes2_000128|SCHEMBL5671|Anhydrous caffeine (JP17)|NCIOpen2_008255|BIDD:PXR0172|Lopac0_000228|1, 3, 7-Trimethylxanthine|BSPBio_001921|GTPL407|KBioGR_002325|KBioSS_001781|Merck dura Brand of Caffeine|1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione|MLS001055341|MLS001056714|MLS001066409|BIDD:ER0554|BIDD:GT0632|DivK1c_000730|SPECTRUM1500155|Thompson Brand 1 of Caffeine|Thompson Brand 2 of Caffeine|SPBio_001222|CAFFEINE [ORANGE BOOK]|137-Trimethyl-26-dioxopurine|MEGxp0_001350|Pierre Fabre Brand of Caffeine|ANHYDROUS CAFFEINE [JAN]|Berlin-Chemie Brand of Caffeine|component of Dilone (Salt/Mix)|Republic Drug Brand of Caffeine|1,7-Trimethyl-2,6-dioxopurine|ACon1_000085|BDBM10849|HMS502E12|KBio1_000730|KBio2_001781|KBio2_004349|KBio2_006917|KBio3_001141|1-3-7-TRIMETHYLXANTHINE|Caffeine 1.0 mg/ml in Methanol|COFFEINUM [WHO-IP LATIN]|GlaxoSmithKline Brand of Caffeine|Caffeine, powder, ReagentPlus(R)|component of Percodan (Salt/Mix)|NINDS_000730|Bio1_000473|Bio1_000962|Bio1_001451|HMS1920I09|HMS2091O11|HMS2232M13|HMS3260N17|HMS3372J18|HMS3435F10|HMS3715D13|Pharmakon1600-01500155|1,3,7-trimetil-2,6-dioxopurina|NoDoz Caplets and Chewable Tablets|Caffeine 10 microg/mL in Methanol|CAFFEINE ANHYDROUS [WHO-IP]|CS-M0795|Tox21_201685|Tox21_300010|Tox21_500228|caffeine (1,3,7-trimethylxanthine)|Caffeine 100 microg/mL in Methanol|CCG-38825|HB2846|LS-237|NSC755917|PDSP1_001016|PDSP1_001235|PDSP2_001000|PDSP2_001219|STK177283|Propoxyphene Compound 65 (Salt/Mix)|AKOS000121334|5-26-13-00558 (Beilstein)|Bayer Select Headache Pain (Salt/Mix)|Bristol-Myers Squibb Brand of Caffeine|Caffeine, anhydrous, 99%, FCC, FG|CS-O-00486|DB00201|LP00228|NSC-755917|SDCCGMLS-0064595.P001|SDCCGMLS-0064595.P002|SDCCGSBI-0050216.P005|IDI1_000730|USEPA/OPP Pesticide Code: 000660|3,3,7-trimethyl-1H-purine-2,6-dione|NCGC00015208-01|NCGC00015208-02|NCGC00015208-03|NCGC00015208-04|NCGC00015208-05|NCGC00015208-06|NCGC00015208-07|NCGC00015208-08|NCGC00015208-10|NCGC00015208-11|NCGC00015208-12|NCGC00015208-13|NCGC00015208-14|NCGC00015208-15|NCGC00015208-16|NCGC00015208-17|NCGC00015208-18|NCGC00015208-20|NCGC00015208-29|NCGC00090699-01|NCGC00090699-02|NCGC00090699-03|NCGC00090699-04|NCGC00090699-05|NCGC00090699-06|NCGC00090699-07|NCGC00090699-08|NCGC00090699-09|NCGC00168808-01|NCGC00168808-02|NCGC00254057-01|NCGC00259234-01|NCGC00260913-01|95789-13-2|AC-12774|AS-15340|Caffeine, SAJ special grade, >=98.5%|component of P-A-C Compound (Salt/Mix)|component of A.S.A. Compound (Salt/Mix)|SBI-0050216.P004|WLN: T56 BN DN FNVNVJ B1 F1 H1|C2042|EU-0100228|FT-0664195|EN300-21663|BIM-0050216.0001|C07481|D00528|Q60235|1,3,7-trimethyl-3,7-dihydropurine-2,6-dione|1H-Purine-2, 3,7-dihydro-1,3,7-trimethyl-|AB00051930-09|AB00051930_10|Caffeine, purum, anhydrous, >=99.0% (HPLC)|3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI)|Caffeine, anhydrous, tested according to Ph.Eur.|L000155|3,7-dihidro-1,3,7-trimetil-1H-purina-2,6-diona|Caffeine, Sigma Reference Standard, vial of 250 mg|SR-01000075187-1|SR-01000075187-4|SR-01000075187-7|SR-01000075187-8|1H-purina-2,6-diona, 3,7-dihidro-1,3,7-trimetil-|3 7-Dihydro-1 3 7-trimethyl-1H-purine-2 6-dione|BRD-K02404261-001-02-7|BRD-K02404261-001-03-5|BRD-K02404261-001-07-6|Caffeine, certified reference material, TraceCERT(R)|Caffeine, meets USP testing specifications, anhydrous|Melting point standard 235-237C, analytical standard|1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione #|Caffeine, British Pharmacopoeia (BP) Reference Standard|Caffeine, European Pharmacopoeia (EP) Reference Standard|F3371-0262|THEOPHYLLINE MONOHYDRATE IMPURITY A [EP IMPURITY]|Z104507896|07E4FB58-FD79-4175-8E3D-05BF96954522|3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein)|Caffeine, United States Pharmacopeia (USP) Reference Standard|Caffeine, Pharmaceutical Secondary Standard; Certified Reference Material|Caffeine for system suitability, European Pharmacopoeia (EP) Reference Standard|Caffeine melting point standard, United States Pharmacopeia (USP) Reference Standard|114303-55-8|Caffeine Melting Point Standard, Pharmaceutical Secondary Standard; Certified Reference Material|Mettler-Toledo Calibration substance ME 18872, Caffeine, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC) |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 1.790 |
| Log Po/w (XLOGP3) : -0.070 |
| Log Po/w (WLOGP) : -1.030 |
| Log Po/w (MLOGP) : 0.220 |
| Log Po/w (SILICOS-IT) : -0.500 |
| Consensus Log Po/w : 0.080 |

