methyl 2-(pyridin-4-yl)propanoate

• ChemBase ID: 278071
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(C(c1ccncc1)C)OC
• Canonical SMILES: COC(=O)C(c1ccncc1)C
• InChI: InChI=1S/C9H11NO2/c1-7(9(11)12-2)8-3-5-10-6-4-8/h3-7H,1-2H3
• InChIKey: VSXNIZYHQLWKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(pyridin-4-yl)propanoate
• IUPAC Traditional name: methyl 2-(pyridin-4-yl)propanoate
• Synonyms: methyl 2-(pyridin-4-yl)propanoate

Database IDs

• MDL Number: MFCD18803991
• PubChem SID: 164333981
• PubChem CID: 13122749

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9706638
• LogD (pH = 7.4): 1.0805489
• Log P: 1.082202
• Molar Refractivity: 44.5523 cm^3
• Polarizability: 17.559359 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.632

Product Information

• Purity: 95%