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Substance Name: Thiamine [INN:BAN]
RN: 59-43-8
UNII: X66NSO3N35
InChIKey: MYVIATVLJGTBFV-UHFFFAOYSA-M

Note

  • 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2- hydroxyethyl)-4-methylthiazolium chloride.

Molecular Formula

  • C12-H17-N4-O-S.Cl

Molecular Weight

  • 300.8123
 

Classification Codes

  • Drug / Therapeutic Agent
  • Growth Substances
  • Human Data
  • Micronutrients
  • Reproductive Effect
  • Vitamin B Complex
  • Vitamins

Names and Synonyms

Name of Substance

  • Thiamine
  • Thiamine [INN:BAN]
  • Vitamin B1

MeSH Heading

  • Thiamine

Synonyms

  • 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydrox yethyl)-4-methylthiazolium chloride
  • 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methylthiazolium chloride
  • Aneurine
  • Apatate Drape
  • B-Amin
  • Beivon
  • Betabion
  • Bethiamin
  • CCRIS 5823
  • EINECS 200-425-3
  • HSDB 220
  • Oryzanin
  • Oryzanine
  • Thiacoat
  • Thiamin
  • Thiamine
  • Thiamine monochloride
  • Thiamine, chloride
  • Thiaminum
  • Thiaminum [INN-Latin]
  • Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl- chloride
  • Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-chloride
  • Tiamina
  • Tiamina [INN-Spanish]
  • UNII-X66NSO3N35
  • Vitamin B1
  • Vitaneurin

Systematic Names

  • Thiamine
  • Thiamine, chloride
  • Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl- chloride
  • Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, chloride (1:1)
  • Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-chloride

Superlist Name

  • Thiamine

Registry Numbers

CAS Registry Number

  • 59-43-8

FDA UNII

  • X66NSO3N35

Other Registry Numbers

  • 100660-17-1
  • 115461-66-0
  • 55463-15-5
  • 57777-32-9

System Generated Number

  • 0000059438

Molecular Formulas

Molecular Formula

  • C12-H17-N4-O-S.Cl

Molecular Formula Fragments

  • C12-H17-N4-O-S
  • Cl
  • COMPONENT

Structure Descriptors

InChI

InChI=1S/C12H17N4OS.ClH/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);1H/q+1;/p-1

InChIKey

MYVIATVLJGTBFV-UHFFFAOYSA-M

Smiles

[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
man TDLo multiple routes 214mg/kg/30W- (214mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" Zhongguo Yaoxue Zazhi. Chinese Pharmacuetical Journal. Vol. 30, Pg. 407, 1995.
mouse LD50 subcutaneous 301mg/kg (301mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 119, Pg. 444, 1957.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 248 dec deg C   EXP
log P (octanol-water) -3.930 (none)   EST
Water Solubility 5.00E+05 mg/L   EXP
Atmospheric OH Rate Constant 1.98E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.