4-(1H-1,3-benzodiazol-2-yl)-2-chloro-6-methoxyphenol

• ChemBase ID: 594564
• Molecular Formular: C14H11ClN2O2
• Molecular Mass: 274.70234
• Monoisotopic Mass: 274.05090528
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(c(c(c1)OC)O)Cl
• Canonical SMILES: COc1cc(cc(c1O)Cl)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H11ClN2O2/c1-19-12-7-8(6-9(15)13(12)18)14-16-10-4-2-3-5-11(10)17-14/h2-7,18H,1H3,(H,16,17)
• InChIKey: PCLIRCXPABBKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-yl)-2-chloro-6-methoxyphenol
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-yl)-2-chloro-6-methoxyphenol
• Synonyms: 4-(1H-benzimidazol-2-yl)-2-chloro-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.222479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.279987
• LogD (pH = 7.4): 3.3637304
• Log P: 3.4270823
• Molar Refractivity: 83.319 cm^3
• Polarizability: 29.917414 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.51
• LOG S: -4.2
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 2