methyl 3-(pyridin-4-yl)propanoate

• ChemBase ID: 241138
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(CCc1ccncc1)OC
• Canonical SMILES: COC(=O)CCc1ccncc1
• InChI: InChI=1S/C9H11NO2/c1-12-9(11)3-2-8-4-6-10-7-5-8/h4-7H,2-3H2,1H3
• InChIKey: JAIXBISQDJNKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(pyridin-4-yl)propanoate
• IUPAC Traditional name: methyl 3-(pyridin-4-yl)propanoate
• Synonyms: methyl 3-(pyridin-4-yl)propanoate

Database IDs

• MDL Number: MFCD07367499
• PubChem SID: 164297048
• PubChem CID: 3704115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8672295
• LogD (pH = 7.4): 0.9820436
• Log P: 0.9837844
• Molar Refractivity: 44.5788 cm^3
• Polarizability: 17.561096 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.782

Product Information

• Purity: 95%