methyl 3-(pyridin-2-yl)benzoate

• ChemBase ID: 465572
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: C(=O)(c1cc(c2ncccc2)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)c1ccccn1
• InChI: InChI=1S/C13H11NO2/c1-16-13(15)11-6-4-5-10(9-11)12-7-2-3-8-14-12/h2-9H,1H3
• InChIKey: WSFNTSUFRZCBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(pyridin-2-yl)benzoate
• IUPAC Traditional name: methyl 3-(pyridin-2-yl)benzoate
• Synonyms: methyl 3-pyridin-2-ylbenzoate

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.7917602
• Log P: 2.792126
• Molar Refractivity: 60.6906 cm^3
• Polarizability: 24.82322 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.764048

供应商提供(Chembridge)

• Log P: 2.74
• LOG S: -3.1
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0