2-methyl-4-[(pyridin-2-yl)carbamoyl]butanoic acid

• ChemBase ID: 14702
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(NC(=O)CCC(C(=O)O)C)ccccn1
• Canonical SMILES: O=C(Nc1ccccn1)CCC(C(=O)O)C
• InChI: InChI=1S/C11H14N2O3/c1-8(11(15)16)5-6-10(14)13-9-4-2-3-7-12-9/h2-4,7-8H,5-6H2,1H3,(H,15,16)(H,12,13,14)
• InChIKey: OFZQVPDETVJLPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[(pyridin-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 2-methyl-4-[(pyridin-2-yl)carbamoyl]butanoic acid
• Synonyms: 2-Methyl-4-(pyridin-2-ylcarbamoyl)-butyric acid

Database IDs

• MDL Number: MFCD04113990
• PubChem SID: 160978009
• PubChem CID: 3154326

CALCULATED PROPERTIES

• Acid pKa: 3.279656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22645363
• LogD (pH = 7.4): -1.8003157
• Log P: 0.5375344
• Molar Refractivity: 59.1464 cm^3
• Polarizability: 22.236498 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false