2-cyano-1,2-dihydropyridine-4-carboxylic acid

• ChemBase ID: 799114
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: N1C(C=C(C=C1)C(=O)O)C#N
• Canonical SMILES: OC(=O)C1=CC(NC=C1)C#N
• InChI: InChI=1S/C7H6N2O2/c8-4-6-3-5(7(10)11)1-2-9-6/h1-3,6,9H,(H,10,11)
• InChIKey: LTVPFDQNROIPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-1,2-dihydropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-cyano-1,2-dihydropyridine-4-carboxylic acid
• Synonyms: 2-cyano-1,2-dihydropyridine-4-carboxylic acid

Database IDs

• CAS Number: 161233-97-2

CALCULATED PROPERTIES

• Acid pKa: 1.7410524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2736514
• LogD (pH = 7.4): -3.8813217
• Log P: -1.2393553
• Molar Refractivity: 38.6995 cm^3
• Polarizability: 13.9750805 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%