6-(2H-1,3-benzodioxol-5-yl)pyridin-2-ol

• ChemBase ID: 853547
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: n1c(c2cc3c(OCO3)cc2)cccc1O
• Canonical SMILES: Oc1cccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H9NO3/c14-12-3-1-2-9(13-12)8-4-5-10-11(6-8)16-7-15-10/h1-6H,7H2,(H,13,14)
• InChIKey: GFVHMXQSUXSRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)pyridin-2-ol
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)pyridin-2-ol
• Synonyms: 6-(1,3-benzodioxol-5-yl)pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.670736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7026846
• LogD (pH = 7.4): 2.7027507
• Log P: 2.7027748
• Molar Refractivity: 56.7266 cm^3
• Polarizability: 23.445803 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.05
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 1