ethyl 6-(3-hydroxyphenyl)pyridine-3-carboxylate

• ChemBase ID: 853760
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(C(=O)OCC)cnc(c2cc(O)ccc2)cc1
• Canonical SMILES: CCOC(=O)c1ccc(nc1)c1cccc(c1)O
• InChI: InChI=1S/C14H13NO3/c1-2-18-14(17)11-6-7-13(15-9-11)10-4-3-5-12(16)8-10/h3-9,16H,2H2,1H3
• InChIKey: CKAPDAXWVPTULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(3-hydroxyphenyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-(3-hydroxyphenyl)pyridine-3-carboxylate
• Synonyms: ethyl 6-(3-hydroxyphenyl)nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6134205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8448021
• LogD (pH = 7.4): 2.8427296
• Log P: 2.8453686
• Molar Refractivity: 67.4201 cm^3
• Polarizability: 27.249857 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -2.9
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4