{1-[(4-methoxyphenyl)methyl]-2-sulfanyl-1H-imidazol-5-yl}methanol

• ChemBase ID: 115196
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: n1(c(ncc1CO)S)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(S)ncc1CO
• InChI: InChI=1S/C12H14N2O2S/c1-16-11-4-2-9(3-5-11)7-14-10(8-15)6-13-12(14)17/h2-6,15H,7-8H2,1H3,(H,13,17)
• InChIKey: FHQPRJYYYMOYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-methoxyphenyl)methyl]-2-sulfanyl-1H-imidazol-5-yl}methanol
• IUPAC Traditional name: {3-[(4-methoxyphenyl)methyl]-2-sulfanylimidazol-4-yl}methanol
• Synonyms: [2-mercapto-1-(4-methoxybenzyl)-1H-imidazol-5-yl]methanol

Database IDs

• MDL Number: MFCD06761604
• PubChem SID: 162099911
• PubChem CID: 11097007

CALCULATED PROPERTIES

• Acid pKa: 7.8777537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4869815
• LogD (pH = 7.4): 1.454629
• Log P: 1.5753622
• Molar Refractivity: 69.1618 cm^3
• Polarizability: 26.536211 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.07

Product Information

• Purity: 95+%