3-(6-methoxypyridin-2-yl)propanoic acid

• ChemBase ID: 802548
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(CCc1nc(ccc1)OC)O
• Canonical SMILES: COc1cccc(n1)CCC(=O)O
• InChI: InChI=1S/C9H11NO3/c1-13-8-4-2-3-7(10-8)5-6-9(11)12/h2-4H,5-6H2,1H3,(H,11,12)
• InChIKey: SOKYGEMGIBOLIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxypyridin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(6-methoxypyridin-2-yl)propanoic acid
• Synonyms: 3-(6-METHOXYPYRIDIN-2-YL)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8623075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5652589
• LogD (pH = 7.4): -2.1185997
• Log P: 0.94566625
• Molar Refractivity: 46.1626 cm^3
• Polarizability: 18.025436 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%