3-methyl-2-(pyridin-4-ylformamido)butanoic acid

• ChemBase ID: 264172
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N(C(=O)c1ccncc1)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1ccncc1)C
• InChI: InChI=1S/C11H14N2O3/c1-7(2)9(11(15)16)13-10(14)8-3-5-12-6-4-8/h3-7,9H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: WYMJYCCLJLFXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(pyridin-4-ylformamido)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(pyridin-4-ylformamido)butanoic acid
• Synonyms: 3-methyl-2-(pyridin-4-ylformamido)butanoic acid

Database IDs

• MDL Number: MFCD00448262
• PubChem SID: 164320082
• PubChem CID: 4483390

CALCULATED PROPERTIES

• Acid pKa: 3.0735066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3148264
• LogD (pH = 7.4): -2.6357288
• Log P: 0.19304478
• Molar Refractivity: 57.4503 cm^3
• Polarizability: 22.037579 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%