2-amino-5-cyano-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 250156
• Molecular Formular: C7H5N3O3
• Molecular Mass: 179.1329
• Monoisotopic Mass: 179.03309104
• SMILES: c1(c([nH]c(=O)c(c1)C#N)N)C(=O)O
• Canonical SMILES: N#Cc1cc(C(=O)O)c([nH]c1=O)N
• InChI: InChI=1S/C7H5N3O3/c8-2-3-1-4(7(12)13)5(9)10-6(3)11/h1H,(H,12,13)(H3,9,10,11)
• InChIKey: WSSUAZKRKXPQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-cyano-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-amino-5-cyano-6-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 2-amino-5-cyano-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07339522
• PubChem SID: 164306066
• PubChem CID: 7063820

CALCULATED PROPERTIES

• Acid pKa: 0.9267127
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.597604
• LogD (pH = 7.4): -5.132563
• Log P: -3.0742474
• Molar Refractivity: 52.0341 cm^3
• Polarizability: 15.308161 Å^3
• Polar Surface Area: 116.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): -1.287

Product Information

• Purity: 95%