5-chloro-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 113972
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1(c(c(C#N)cnc1C)C)Cl
• Canonical SMILES: N#Cc1cnc(c(c1C)Cl)C
• InChI: InChI=1S/C8H7ClN2/c1-5-7(3-10)4-11-6(2)8(5)9/h4H,1-2H3
• InChIKey: HCBKBKLCCUVNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-chloro-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 5-Chloro-4,6-dimethylnicotinonitrile

Database IDs

• MDL Number: MFCD07439967
• PubChem SID: 162099382
• PubChem CID: 7060667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8604579
• LogD (pH = 7.4): 1.8605052
• Log P: 1.8605058
• Molar Refractivity: 44.0602 cm^3
• Polarizability: 16.685276 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.476

Product Information

• Purity: 95+%