(S)-(3,4-dimethoxyphenyl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase ID: 185936
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1(n(ccn1)C)[C@H](c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1cc(ccc1OC)[C@@H](c1nccn1C)O
• InChI: InChI=1S/C13H16N2O3/c1-15-7-6-14-13(15)12(16)9-4-5-10(17-2)11(8-9)18-3/h4-8,12,16H,1-3H3/t12-/m0/s1
• InChIKey: HNKACICFMWLDNO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-(3,4-dimethoxyphenyl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: (S)-(3,4-dimethoxyphenyl)(1-methylimidazol-2-yl)methanol

Database IDs

• PubChem SID: 164241846
• PubChem CID: 730677

CALCULATED PROPERTIES

• Acid pKa: 12.807222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69186336
• LogD (pH = 7.4): 0.9989985
• Log P: 1.0053554
• Molar Refractivity: 67.3367 cm^3
• Polarizability: 25.99782 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds