3-[(6-methylpyridin-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 12519
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1c(nc(cc1)NC(=O)CCC(=O)O)C
• Canonical SMILES: Cc1cccc(n1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C10H12N2O3/c1-7-3-2-4-8(11-7)12-9(13)5-6-10(14)15/h2-4H,5-6H2,1H3,(H,14,15)(H,11,12,13)
• InChIKey: JYGKRAJXJGXBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-methylpyridin-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(6-methylpyridin-2-yl)carbamoyl]propanoic acid
• Synonyms: N-(6-Methyl-pyridin-2-yl)-succinamic acid

Database IDs

• MDL Number: MFCD01005030
• PubChem SID: 160975826
• PubChem CID: 776920

CALCULATED PROPERTIES

• Acid pKa: 3.3682413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1848903
• LogD (pH = 7.4): -2.6176262
• Log P: -0.8903722
• Molar Refractivity: 54.5624 cm^3
• Polarizability: 20.335535 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false