THIAMINE HYDROCHLORIDE

Relevant Data

Flavouring Substances Approved by European Union:

Thiamine hydrochloride [show]

General Information

Synonyms:	ANEURINE HYDROCHLORIDE, VITAMIN B1 HYDROCHLORIDE
Chemical Names:	3-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)-5-(2-HYDROXYETHYL)-4-METHYLTHIAZOLIUM CHLORIDE
CAS number:	1967-03-8
COE number:	10493
JECFA number:	1030
FEMA number:	3322
Functional Class:	Flavouring Agent FLAVOURING_AGENT

From apps.who.int

Evaluations

Evaluation year:	2002
ADI:	No safety concern at current levels of intake when used as a flavouring agent
Report:	TRS 913-JECFA 59/65
Tox Monograph:	FAS 50-JECFA 59/265
Specification:	COMPENDIUM ADDENDUM 10/FNP 52 Add.10/60

From apps.who.int

Computed Descriptors

2D Structure
CID	6202
IUPAC Name	2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
InChI	InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1
InChI Key	DPJRMOMPQZCRJU-UHFFFAOYSA-M
Canonical SMILES	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]
Molecular Formula	HC12H17ON4SCl2
Wikipedia	thiamine hydrochloride

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	337.263
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Complexity	269.0
CACTVS Substructure Key Fingerprint	A A A D c e B z o A B G A A A A A A A A A A A A A A A A A W A A A A A s A A A A A A A A A A A B 4 A A A H g Q Q C A A A D A j h 3 w a v s Z d M E g i k A x Z n Z A C A 8 K l x C L g B W D Q 4 R B i A O I J g y U A E R A g s Q A P I S C K g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	104.0
Monoisotopic Mass	336.058
Exact Mass	336.058
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Thiamines
Alternative Parents	Organopnictogen compounds Hydrochlorides Imidolactams Aminopyrimidines and derivatives Organic chloride salts Primary alcohols Hydrocarbon derivatives Heteroaromatic compounds Primary amines Azacyclic compounds 4,5-disubstituted thiazoles
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Thiamine - 4,5-disubstituted 1,3-thiazole - Aminopyrimidine - Imidolactam - Azole - Thiazole - Heteroaromatic compound - Azacycle - Hydrochloride - Hydrocarbon derivative - Organic salt - Alcohol - Organopnictogen compound - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic chloride salt - Amine - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as thiamines. These are compounds containing a thiamine moiety, which is structurally characterized by a 3-[(4-Amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl backbone.

From ClassyFire