methyl 2-(pyridin-2-yl)propanoate

• ChemBase ID: 279223
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(C(=O)OC)(c1ncccc1)C
• Canonical SMILES: COC(=O)C(c1ccccn1)C
• InChI: InChI=1S/C9H11NO2/c1-7(9(11)12-2)8-5-3-4-6-10-8/h3-7H,1-2H3
• InChIKey: OTCWAURCMRSFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18836873
• PubChem SID: 164335133
• PubChem CID: 54595201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.447131
• LogD (pH = 7.4): 1.4677821
• Log P: 1.4680524
• Molar Refractivity: 44.1803 cm^3
• Polarizability: 17.560371 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%