3-(2-methoxypyridin-4-yl)propanoic acid

• ChemBase ID: 802547
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(CCc1cc(ncc1)OC)O
• Canonical SMILES: COc1nccc(c1)CCC(=O)O
• InChI: InChI=1S/C9H11NO3/c1-13-8-6-7(4-5-10-8)2-3-9(11)12/h4-6H,2-3H2,1H3,(H,11,12)
• InChIKey: UIRMZWVSXQGAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxypyridin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(2-methoxypyridin-4-yl)propanoic acid
• Synonyms: 3-(2-METHOXYPYRIDIN-4-YL)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9761908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44593197
• LogD (pH = 7.4): -1.9943224
• Log P: 0.8900484
• Molar Refractivity: 46.5864 cm^3
• Polarizability: 18.024836 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%