chempirical

Thiamine nitrate

C12H17N5O4SCAS 532-43-4327.36 g/mol

Open in Covalent MOL file
NN+SHONHNHON+O−O−
AlcoholNitro

Properties

Molecular formula
C12H17N5O4S
Molar mass
327.36 g/mol
Exact mass
327.1001 Da
Melting point
196–200 °C (decomposes)
logP
0.20Crippen estimate
Polar surface area
142.8 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
4

Hazards

Not classified as hazardous under GHS by 67 ECHA notifiers. Aggregated from 67 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
532-43-4
SMILES
Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1.O=[N+]([O-])[O-]
InChIKey
UIERGBJEBXXIGO-UHFFFAOYSA-N
InChI
InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1

Weigh it out

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Names and synonyms

10 names
  • Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, nitrate (1:1)
  • Thiamine nitrate (salt)
  • Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, nitrate (salt)
  • 3-(4-Amino-2-methylpyrimidyl-5-methyl)-4-methyl-5,β-hydroxyethylthiazolium nitrate
  • Aneurine mononitrate
  • Betabion mononitrate
  • Thiamine mononitrate
  • Vitamin B1 mononitrate
  • Vitamin B1 nitrate
  • Aneurine-nitrate

Work with Thiamine nitrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium70-16-683 % similar Vitamin B159-43-879 % similar Thiamine hydrochloride67-03-875 % similar Thiamine pyrophosphate154-87-055 % similar Toxopyrimidine73-67-641 % similar 3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride4568-71-240 % similar 3-Ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide54016-70-539 % similar 4-Amino-2-methyl-5-pyrimidinemethanamine95-02-337 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook