3-[(1,7-naphthyridin-8-yl)carbamoyl]propanoic acid

• ChemBase ID: 12344
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: C(=O)(CCC(=O)Nc1nccc2cccnc12)O
• Canonical SMILES: O=C(Nc1nccc2c1nccc2)CCC(=O)O
• InChI: InChI=1S/C12H11N3O3/c16-9(3-4-10(17)18)15-12-11-8(5-7-14-12)2-1-6-13-11/h1-2,5-7H,3-4H2,(H,17,18)(H,14,15,16)
• InChIKey: QXLLOFROZJRIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,7-naphthyridin-8-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(1,7-naphthyridin-8-yl)carbamoyl]propanoic acid
• Synonyms: 4-(1,7-Naphthyridin-8-ylamino)-4-oxobutanoic acid

Database IDs

• CAS Number: 396682-90-9
• MDL Number: MFCD01319225
• PubChem SID: 160975651
• PubChem CID: 2761129

CALCULATED PROPERTIES

• Acid pKa: 3.5961518
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1273257
• LogD (pH = 7.4): -2.682753
• Log P: -0.14205831
• Molar Refractivity: 63.8922 cm^3
• Polarizability: 25.138676 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false