2-chloro-4-(dimethylamino)pyridine-3-carbonitrile

• ChemBase ID: 42595
• Molecular Formular: C8H8ClN3
• Molecular Mass: 181.62222
• Monoisotopic Mass: 181.04067495
• SMILES: c1(c(N(C)C)ccnc1Cl)C#N
• Canonical SMILES: N#Cc1c(Cl)nccc1N(C)C
• InChI: InChI=1S/C8H8ClN3/c1-12(2)7-3-4-11-8(9)6(7)5-10/h3-4H,1-2H3
• InChIKey: CAMVNWAYWUPMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(dimethylamino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4-(dimethylamino)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-4-(dimethylamino)nicotinonitrile

Database IDs

• CAS Number: 147992-80-1
• MDL Number: MFCD00563985
• PubChem SID: 162047358
• PubChem CID: 741277

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5438873
• LogD (pH = 7.4): 1.5439347
• Log P: 1.5439353
• Molar Refractivity: 49.9174 cm^3
• Polarizability: 18.051287 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%