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

• ChemBase ID: 256944
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: n1c(c2ccc(C#N)cc2)ccnc1C
• Canonical SMILES: N#Cc1ccc(cc1)c1ccnc(n1)C
• InChI: InChI=1S/C12H9N3/c1-9-14-7-6-12(15-9)11-4-2-10(8-13)3-5-11/h2-7H,1H3
• InChIKey: HDBBOYFTNLXBKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874778-89-9
• MDL Number: MFCD03407791
• PubChem SID: 164312854
• PubChem CID: 39869752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.450766
• LogD (pH = 7.4): 2.4523828
• Log P: 2.4524033
• Molar Refractivity: 57.8325 cm^3
• Polarizability: 23.126778 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%; 97%