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

• ChemBase ID: 248957
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: n1cc(cc(c1)OC)CCC(=O)O
• Canonical SMILES: COc1cncc(c1)CCC(=O)O
• InChI: InChI=1S/C9H11NO3/c1-13-8-4-7(5-10-6-8)2-3-9(11)12/h4-6H,2-3H2,1H3,(H,11,12)
• InChIKey: HPNFHDVAEVPXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18259977
• PubChem SID: 164304867
• PubChem CID: 67455263

CALCULATED PROPERTIES

• Acid pKa: 3.6838362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9635305
• LogD (pH = 7.4): -2.5291333
• Log P: -0.20675343
• Molar Refractivity: 46.2729 cm^3
• Polarizability: 18.022245 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.826

Product Information

• Purity: 95%