methyl 2-[5-(hydroxymethyl)-2-sulfanyl-1H-imidazol-1-yl]acetate

• ChemBase ID: 804934
• Molecular Formular: C7H10N2O3S
• Molecular Mass: 202.2309
• Monoisotopic Mass: 202.04121319
• SMILES: C(C(=O)OC)n1c(ncc1CO)S
• Canonical SMILES: COC(=O)Cn1c(S)ncc1CO
• InChI: InChI=1S/C7H10N2O3S/c1-12-6(11)3-9-5(4-10)2-8-7(9)13/h2,10H,3-4H2,1H3,(H,8,13)
• InChIKey: MAEHEYPACKYXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[5-(hydroxymethyl)-2-sulfanyl-1H-imidazol-1-yl]acetate
• IUPAC Traditional name: methyl 2-[5-(hydroxymethyl)-2-sulfanylimidazol-1-yl]acetate
• Synonyms: (5-HYDROXYMETHYL-2-MERCAPTO-IMIDAZOL-1-YL)-ACETIC ACID METHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 7.69101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44985765
• LogD (pH = 7.4): -0.54008967
• Log P: -0.36756223
• Molar Refractivity: 48.9397 cm^3
• Polarizability: 19.04757 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%