6-amino-2-chloro-4-methylpyridine-3-carbonitrile

• ChemBase ID: 804741
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: n1c(c(c(cc1N)C)C#N)Cl
• Canonical SMILES: N#Cc1c(C)cc(nc1Cl)N
• InChI: InChI=1S/C7H6ClN3/c1-4-2-6(10)11-7(8)5(4)3-9/h2H,1H3,(H2,10,11)
• InChIKey: ODMRBRUDPUNEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-chloro-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-amino-2-chloro-4-methylpyridine-3-carbonitrile
• Synonyms: 6-AMINO-2-CHLORO-4-METHYLPYRIDINE-3-CARBONITRILE

Database IDs

• CAS Number: 51561-20-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7148412
• LogD (pH = 7.4): 1.7148443
• Log P: 1.7148443
• Molar Refractivity: 45.5439 cm^3
• Polarizability: 16.149338 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%