ethyl 5-[4-(hydroxymethyl)phenyl]pyridine-3-carboxylate

• ChemBase ID: 817155
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(C(=O)OCC)cc(c2ccc(cc2)CO)cnc1
• Canonical SMILES: CCOC(=O)c1cncc(c1)c1ccc(cc1)CO
• InChI: InChI=1S/C15H15NO3/c1-2-19-15(18)14-7-13(8-16-9-14)12-5-3-11(10-17)4-6-12/h3-9,17H,2,10H2,1H3
• InChIKey: ZOZCXEBQBKMNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[4-(hydroxymethyl)phenyl]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-[4-(hydroxymethyl)phenyl]pyridine-3-carboxylate
• Synonyms: ethyl 5-[4-(hydroxymethyl)phenyl]nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9948214
• LogD (pH = 7.4): 1.9957224
• Log P: 1.9957339
• Molar Refractivity: 72.6271 cm^3
• Polarizability: 29.100754 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -2.91
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5