2-[(4-carbamoylpyridin-2-yl)amino]acetic acid

• ChemBase ID: 262879
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: C(=O)(c1cc(ncc1)NCC(=O)O)N
• Canonical SMILES: OC(=O)CNc1nccc(c1)C(=O)N
• InChI: InChI=1S/C8H9N3O3/c9-8(14)5-1-2-10-6(3-5)11-4-7(12)13/h1-3H,4H2,(H2,9,14)(H,10,11)(H,12,13)
• InChIKey: ZEHWYKUJOQKQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-carbamoylpyridin-2-yl)amino]acetic acid
• IUPAC Traditional name: [(4-carbamoylpyridin-2-yl)amino]acetic acid
• Synonyms: 2-[(4-carbamoylpyridin-2-yl)amino]acetic acid

Database IDs

• MDL Number: MFCD09942470
• PubChem SID: 164318789
• PubChem CID: 24703251

CALCULATED PROPERTIES

• Acid pKa: 3.2540526
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8379357
• LogD (pH = 7.4): -4.1902742
• Log P: -2.2514617
• Molar Refractivity: 49.5714 cm^3
• Polarizability: 17.737396 Å^3
• Polar Surface Area: 105.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.216

Product Information

• Purity: 95%