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Thiamine Hydrochloride

CAS: 67-03-8 | C12H18Cl2N4OS

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 67-03-8
Molecular Formula: C12H18Cl2N4OS
Molecular Weight: 337.27599999999995 g/mol

Names and Synonyms:

Thiamine Hydrochloride
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, chloride, hydrochloride (1:1:1)
Thiamine, monohydrochloride
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, chloride, monohydrochloride
3-(4-Amino-2-methylpyrimidyl-5-methyl)-4-methyl-5,β-hydroxyethylthiazolium chloride hydrochloride
Aneurine hydrochloride
Apate drops
Beatine
Bedome
Begiolan
Benerva
Bequin
Berin
Betabion
Betalin S
Betaxin
Bethiazine
Beuion
Bevitine
Bewon
Biuno
Bivatin
Bivita
Clotiamina
Eskapen
Eskaphen
Lixa-Beta
Metabolin
Slowten
THD
Thiadoxine
Thiaminal
Thiamine chloride hydrochloride
Thiamine dichloride
Thiamine hydrochloride
Thiamin hydrochloride
Thiaminium chloride
Thiaminium chloride hydrochloride
Thiamol
Thiavit
Tiamidon
Tiaminal
Trophite
Vetalin S
Vinothiam
Vitamin B1 hydrochloride
Vitaneuron
Thiamine chloride
Thiamin chloride
Thiamin dichloride
Biamine
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chloride

Identifiers:

SMILES:
Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1.Cl.[Cl-]
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

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 337.28 g/mol Legacy Database
cas-canonical-smile [Cl-].Cl.OCCC=1SC=[N+](C1C)CC2=CN=C(N=C2N)C None Legacy Database
cas-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 None Legacy Database
cas-inchi-key InChIKey=DPJRMOMPQZCRJU-UHFFFAOYSA-M None Legacy Database
cas-melting-point 248 °C (decomp) None Legacy Database
cas-name Thiamine hydrochloride None Legacy Database
LogP -2.136089999999998 RDKit

Molecular

Property Value Source
Molecular Weight 337.27599999999995 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 336.057837556 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 20 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 4 count RDKit
Hydrogen Bond Donors 3 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 4 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 2 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 76.64 Ų RDKit

Molar

Property Value Source
Molar Refractivity 75.57020000000001 RDKit

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