2-phenylpyrimidine-5-carbonitrile

• ChemBase ID: 272147
• Molecular Formular: C11H7N3
• Molecular Mass: 181.19338
• Monoisotopic Mass: 181.06399724
• SMILES: c1(ncc(C#N)cn1)c1ccccc1
• Canonical SMILES: N#Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C11H7N3/c12-6-9-7-13-11(14-8-9)10-4-2-1-3-5-10/h1-5,7-8H
• InChIKey: OZDRGIMFRMFITG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-phenylpyrimidine-5-carbonitrile
• Synonyms: 2-phenylpyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD06797256
• PubChem SID: 164328057
• PubChem CID: 14004394

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2516756
• LogD (pH = 7.4): 2.2516756
• Log P: 2.2516756
• Molar Refractivity: 63.855 cm^3
• Polarizability: 20.665722 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.308

Product Information

• Purity: 95%