3-(2-methylpyrimidin-4-yl)benzonitrile

• ChemBase ID: 796737
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: c1(cc(ccc1)c1ccnc(n1)C)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C12H9N3/c1-9-14-6-5-12(15-9)11-4-2-3-10(7-11)8-13/h2-7H,1H3
• InChIKey: WSWITJXSKDNKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpyrimidin-4-yl)benzonitrile
• IUPAC Traditional name: 3-(2-methylpyrimidin-4-yl)benzonitrile
• Synonyms: 3-(2-MethylpyriMidin-4-yl)benzonitrile

Database IDs

• CAS Number: 879072-98-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4508293
• LogD (pH = 7.4): 2.4523835
• Log P: 2.4524033
• Molar Refractivity: 57.8325 cm^3
• Polarizability: 23.127102 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%