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

• ChemBase ID: 187521
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1(C(c2c(c(OC)ccc2)OC)O)n(ccn1)C
• Canonical SMILES: COc1c(OC)cccc1C(c1nccn1C)O
• InChI: InChI=1S/C13H16N2O3/c1-15-8-7-14-13(15)11(16)9-5-4-6-10(17-2)12(9)18-3/h4-8,11,16H,1-3H3
• InChIKey: KWTMBPWBXSVFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243431
• PubChem CID: 2870378

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.9990278
• Log P: 1.0053554
• Molar Refractivity: 67.3367 cm^3
• Polarizability: 25.998175 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.569593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6928482

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds