3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-(13C)methyl(2,4,5-13C3)-1,3-thiazol-3-ium chloride hydrochloride

• ChemBase ID: 143582
• Molecular Formular: C12H18Cl2N4OS
• Molecular Mass: 341.23913935
• Monoisotopic Mass: 340.07125693
• SMILES: Cc1ncc(c(n1)N)C[n+]1[13cH]s[13c]([13c]1[13CH3])CCO.Cl.[Cl-]
• Canonical SMILES: OCC[13c]1s[13cH][n+]([13c]1[13CH3])Cc1cnc(nc1N)C.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/i1+1,7+1,8+1,11+1
• InChIKey: DPJRMOMPQZCRJU-VJFONHOHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-(^1^3C)methyl(2,4,5-^1^3C₃)-1,3-thiazol-3-ium chloride hydrochloride
• IUPAC Traditional name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-(^1^3C)methyl(2,4,5-^1^3C₃)-1,3-thiazol-3-ium chloride hydrochloride
• Synonyms: Vitamin B1(4-methyl-13C-thiazol-5-yl-13C3) hydrochloride; Thiamine-(4-methyl-13C-thiazol-5-yl-13C3) hydrochloride; 盐酸硫胺，盐酸维生素 B1; 维生素 B1（4-甲基-13C-噻唑-5-基-13C3） 盐酸盐; 硫胺-(4-甲基-13C-噻唑-5-基-13C3) 盐酸盐

Database IDs

• MDL Number: MFCD17015237
• PubChem SID: 162237800
• PubChem CID: 71310993

CALCULATED PROPERTIES

• Acid pKa: 15.504604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4096768
• LogD (pH = 7.4): -3.1032324
• Log P: -3.0974126
• Molar Refractivity: 73.3997 cm^3
• Polarizability: 26.833982 Å^3
• Polar Surface Area: 75.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec)(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 1
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 341.20 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C8H17ClN4OS · HCl

DETAILS

Sigma Aldrich - 731188

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.