methyl 4-(pyridin-4-yl)benzoate

• ChemBase ID: 812947
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(C(=O)OC)ccc(cc1)c1ccncc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccncc1
• InChI: InChI=1S/C13H11NO2/c1-16-13(15)12-4-2-10(3-5-12)11-6-8-14-9-7-11/h2-9H,1H3
• InChIKey: QQQMCQRQWVXBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(pyridin-4-yl)benzoate
• IUPAC Traditional name: methyl 4-(pyridin-4-yl)benzoate
• Synonyms: METHYL 4-(4-PYRIDINYL)BENZOATE

Database IDs

• CAS Number: 106047-17-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.320562
• LogD (pH = 7.4): 2.405054
• Log P: 2.4062757
• Molar Refractivity: 61.0626 cm^3
• Polarizability: 24.819925 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%