O,S-Dibenzoyl thiamine hydrochloride

Base Information

• Chemical Name: O,S-Dibenzoyl thiamine hydrochloride
• CAS No.: 2105-44-4
• Molecular Formula: C26H26 N4 O4 S . Cl H
• Molecular Weight: 527.03498
• European Community (EC) Number: 218-279-4
• UNII: 5NN51N973R
• DSSTox Substance ID: DTXSID8020412
• Wikidata: Q27262604
• Mol file: 2105-44-4.mol

Synonyms:O,S-Dibenzoyl thiamine hydrochloride;O,S-Dibenzoylthiamin hydrochloride;Bentiamine hydrochloride;2105-44-4;O,S-Dibenzoyl thiamine.HCl;CCRIS 7439;35660-60-7;5NN51N973R;EINECS 218-279-4;[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate;hydrochloride;Benzenecarbothioic acid, S-(2-(((4-amino-2-methyl-5-pyrimidinyl)methyl)formylamino)-1-(2-(benzoyloxy)ethyl)-1-propenyl) ester, monohydrochloride;S-(2-(((4-Amino-2-methylpyrimidin-5-yl)methyl)formylamino)-1-(2-(benzoyloxy)ethyl)prop-1-en-1-yl) benzenecarbothioate monohydrochloride;UNII-5NN51N973R;SCHEMBL2288369;DTXSID8020412;DIBENZOYLTHIAMINE HYDROCHLORIDE;LS-7313;LS-29388;N-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-N-(2-benzoylmercapto-4-benzoyloxy-1-methyl-but-1-en-t(?)-yl)-formamide, hydrochloride;Q27262604;(3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-[(phenylcarbonyl)sulfanyl]pent-3-en-1-yl benzoate hydrochloride;3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-benzoyl-5-[2-(benzoyloxy)ethyl]-4-methyl-1H-1lambda~4~,3-thiazol-3-ium chloride hydrochloride;3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1-(phenylcarbonyl)-5-{2-[(phenylcarbonyl)oxy]ethyl}-1H-1lambda~4~,3-thiazol-3-ium chloride hydrochloride;BENZENECARBOTHIOIC ACID, S-(2-(((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMYLAMINO)-1-(2-(BENZOYLOXY)ETHYL)-1-PROPEN-1-YL) ESTER, HYDROCHLORIDE (1:1);Benzenecarbothioicacid,s-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(benzoyloxy)ethyl]-1-propen-1-yl]ester,hydrochloride(1:1);BENZOIC ACID, THIO-, S-ESTER WITH N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)-N-(4-HYDROXY-2-MERCAPTO-1-METHYL-1-BUTENYL)FORMAMIDE BENZOATE (ESTER), MONOHYDROCHLORIDE;BENZOIC ACID, THIO-, S-ESTER WITH N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)-N-(4-HYDROXY-2-MERCAPTO-1-METHYL-1-BUTENYL)FORMAMIDE, BENZOATE, HYDROCHLORIDE;FORMAMIDE, N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)-N-(4-HYDROXY-2-MERCAPTO-1-METHYL-1-BUTENYL)-, DIBENZOATE, HYDROCHLORIDE

Chemical Property of O,S-Dibenzoyl thiamine hydrochloride

Chemical Property:

• Vapor Pressure: 1.79E-23mmHg at 25°C
• Boiling Point: 718.2°Cat760mmHg
• Flash Point: 388.1°C
• PSA: 140.78000
• Density: g/cm³
• LogP: 6.39690
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 526.1441542
• Heavy Atom Count: 36
• Complexity: 750

Purity/Quality:

99% ^*data from raw suppliers

DIBENZOYL THIAMINE HYDROCHLORIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C.Cl
• Isomeric SMILES: CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOC(=O)C2=CC=CC=C2)\SC(=O)C3=CC=CC=C3)/C.Cl