3-[(pyridin-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 113221
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: N(C(=O)CCC(=O)O)c1ncccc1
• Canonical SMILES: O=C(Nc1ccccn1)CCC(=O)O
• InChI: InChI=1S/C9H10N2O3/c12-8(4-5-9(13)14)11-7-3-1-2-6-10-7/h1-3,6H,4-5H2,(H,13,14)(H,10,11,12)
• InChIKey: BQTOWQQIWDSOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62134-49-0
• MDL Number: MFCD00030845
• PubChem SID: 162098410
• PubChem CID: 675093

CALCULATED PROPERTIES

• Acid pKa: 3.1236517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3156539
• LogD (pH = 7.4): -2.8372562
• Log P: -0.56318784
• Molar Refractivity: 49.9709 cm^3
• Polarizability: 18.58226 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.075

Product Information

• Purity: 95+%