3-methyl-2-(pyridin-3-yl)butanoic acid

• ChemBase ID: 237003
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(C(c1cnccc1)C(C)C)O
• Canonical SMILES: CC(C(c1cccnc1)C(=O)O)C
• InChI: InChI=1S/C10H13NO2/c1-7(2)9(10(12)13)8-4-3-5-11-6-8/h3-7,9H,1-2H3,(H,12,13)
• InChIKey: ZKDCKGIFVNLHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(pyridin-3-yl)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(pyridin-3-yl)butanoic acid
• Synonyms: 3-methyl-2-(pyridin-3-yl)butanoic acid

Database IDs

• MDL Number: MFCD16748891
• PubChem SID: 164292913
• PubChem CID: 62393600

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.3012604
• LogD (pH = 7.4): -1.3379241
• Log P: 0.80681616
• Molar Refractivity: 48.9328 cm^3
• Polarizability: 19.147272 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9470441
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.154

Product Information

• Purity: 95%