4-[(6-methylpyridin-2-yl)carbamoyl]butanoic acid

• ChemBase ID: 13912
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(NC(=O)CCCC(=O)O)nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)NC(=O)CCCC(=O)O
• InChI: InChI=1S/C11H14N2O3/c1-8-4-2-5-9(12-8)13-10(14)6-3-7-11(15)16/h2,4-5H,3,6-7H2,1H3,(H,15,16)(H,12,13,14)
• InChIKey: WSUHCOTZICXWOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-methylpyridin-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(6-methylpyridin-2-yl)carbamoyl]butanoic acid
• Synonyms: N-(6-Methyl-2-pyridyl)glutaramic acid

Database IDs

• MDL Number: MFCD00030849
• PubChem SID: 160977219
• PubChem CID: 761423

CALCULATED PROPERTIES

• Acid pKa: 3.7185864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.80209315
• LogD (pH = 7.4): -2.2809567
• Log P: -0.24755628
• Molar Refractivity: 59.1634 cm^3
• Polarizability: 22.163532 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