3-[(quinolin-8-yl)carbamoyl]propanoic acid

• ChemBase ID: 12538
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1cc(c2c(c1)cccn2)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1cccc2c1nccc2)CCC(=O)O
• InChI: InChI=1S/C13H12N2O3/c16-11(6-7-12(17)18)15-10-5-1-3-9-4-2-8-14-13(9)10/h1-5,8H,6-7H2,(H,15,16)(H,17,18)
• InChIKey: JZXREPGLYAITDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(quinolin-8-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(quinolin-8-yl)carbamoyl]propanoic acid
• Synonyms: N-Quinolin-8-yl-succinamic acid

Database IDs

• MDL Number: MFCD00440880
• PubChem SID: 160975845
• PubChem CID: 744791

CALCULATED PROPERTIES

• Acid pKa: 4.3346014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17296629
• LogD (pH = 7.4): -1.8672836
• Log P: 0.80977297
• Molar Refractivity: 65.7356 cm^3
• Polarizability: 26.016243 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