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Phytochemical Database for Neurological Disorders
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Phytochemical Name : Caffeine
PCNDIDC0007
Pubchem CID : 2519
Molecular formula: C8H10N4O2

Molecular weight : 194.190

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
2519
Predicted properties (NCBI Pubchem)

Physicochemical Properties