methyl 4-[2-(hydroxymethyl)pyridin-4-yl]benzoate

• ChemBase ID: 318080
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: C(=O)(c1ccc(c2cc(ncc2)CO)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccnc(c1)CO
• InChI: InChI=1S/C14H13NO3/c1-18-14(17)11-4-2-10(3-5-11)12-6-7-15-13(8-12)9-16/h2-8,16H,9H2,1H3
• InChIKey: IFZCFLVMYLGNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(hydroxymethyl)pyridin-4-yl]benzoate
• IUPAC Traditional name: methyl 4-[2-(hydroxymethyl)pyridin-4-yl]benzoate
• Synonyms: methyl 4-[2-(hydroxymethyl)pyridin-4-yl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1643915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6799563
• LogD (pH = 7.4): 1.7198626
• Log P: 1.7203978
• Molar Refractivity: 67.3563 cm^3
• Polarizability: 27.253458 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: 1.5
• LOG S: -2.25
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4