4-(dimethylamino)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 42594
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c1c[nH]c(=O)c(c1N(C)C)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]ccc1N(C)C
• InChI: InChI=1S/C8H9N3O/c1-11(2)7-3-4-10-8(12)6(7)5-9/h3-4H,1-2H3,(H,10,12)
• InChIKey: HLCZCBPPRBHVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 4-(dimethylamino)-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 4-(Dimethylamino)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• CAS Number: 62321-91-9
• MDL Number: MFCD01314755
• PubChem SID: 162047357
• PubChem CID: 1488700

CALCULATED PROPERTIES

• Acid pKa: 7.4274945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39704683
• LogD (pH = 7.4): -0.6351978
• Log P: -0.3918456
• Molar Refractivity: 46.718 cm^3
• Polarizability: 16.463562 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284 °C; 282-284°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%