3-(5-methylpyridin-3-yl)propanoic acid

• ChemBase ID: 244398
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: n1cc(cc(c1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cncc(c1)C
• InChI: InChI=1S/C9H11NO2/c1-7-4-8(6-10-5-7)2-3-9(11)12/h4-6H,2-3H2,1H3,(H,11,12)
• InChIKey: XGXXQNPWMCFKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylpyridin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(5-methylpyridin-3-yl)propanoic acid
• Synonyms: 3-(5-methylpyridin-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD18259978
• PubChem SID: 164300308
• PubChem CID: 71695333

CALCULATED PROPERTIES

• Acid pKa: 4.141417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07846657
• LogD (pH = 7.4): -1.4588372
• Log P: 0.2695117
• Molar Refractivity: 44.8509 cm^3
• Polarizability: 17.237139 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.905

Product Information

• Purity: 95%