3-[(pyridin-4-yl)carbamoyl]propanoic acid

• ChemBase ID: 13870
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1(NC(=O)CCC(=O)O)ccncc1
• Canonical SMILES: O=C(Nc1ccncc1)CCC(=O)O
• InChI: InChI=1S/C9H10N2O3/c12-8(1-2-9(13)14)11-7-3-5-10-6-4-7/h3-6H,1-2H2,(H,13,14)(H,10,11,12)
• InChIKey: TXUITVBFNLOICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-4-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(pyridin-4-yl)carbamoyl]propanoic acid
• Synonyms: N-Pyridin-4-yl-succinamic acid

Database IDs

• MDL Number: MFCD00595268
• PubChem SID: 160977177
• PubChem CID: 818170

CALCULATED PROPERTIES

• Acid pKa: 3.7108011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5454171
• LogD (pH = 7.4): -2.9795756
• Log P: -1.3985537
• Molar Refractivity: 49.6574 cm^3
• Polarizability: 18.578285 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