5-chloro-4-methylpyridine-3-carbonitrile

• ChemBase ID: 113980
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: N#Cc1c(c(Cl)cnc1)C
• Canonical SMILES: N#Cc1cncc(c1C)Cl
• InChI: InChI=1S/C7H5ClN2/c1-5-6(2-9)3-10-4-7(5)8/h3-4H,1H3
• InChIKey: PDOXYSGVPDDGPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-chloro-4-methylpyridine-3-carbonitrile
• Synonyms: 5-Chloro-4-methylnicotinonitrile

Database IDs

• MDL Number: MFCD07439977
• PubChem SID: 162100562
• PubChem CID: 7060680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7291292
• LogD (pH = 7.4): 1.7291355
• Log P: 1.7291356
• Molar Refractivity: 39.4687 cm^3
• Polarizability: 14.927785 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.218

Product Information

• Purity: 95+%