5-bromo-4-methylpyridine-3-carbonitrile

• ChemBase ID: 113981
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: N#Cc1c(c(Br)cnc1)C
• Canonical SMILES: N#Cc1cncc(c1C)Br
• InChI: InChI=1S/C7H5BrN2/c1-5-6(2-9)3-10-4-7(5)8/h3-4H,1H3
• InChIKey: HVTPZRXPJRFYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-4-methylpyridine-3-carbonitrile
• Synonyms: 5-Bromo-4-methylnicotinonitrile

Database IDs

• CAS Number: 890092-52-1
• MDL Number: MFCD07439978
• PubChem SID: 162099405
• PubChem CID: 7060681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8938352
• LogD (pH = 7.4): 1.8938435
• Log P: 1.8938437
• Molar Refractivity: 42.2867 cm^3
• Polarizability: 15.893439 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.424

Product Information

• Purity: 95+%