5-methylpyrimidine-2-carbonitrile

• ChemBase ID: 242902
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1(ncc(cn1)C)C#N
• Canonical SMILES: N#Cc1ncc(cn1)C
• InChI: InChI=1S/C6H5N3/c1-5-3-8-6(2-7)9-4-5/h3-4H,1H3
• InChIKey: BRBMDABLYHFXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16659166
• PubChem SID: 164298812
• PubChem CID: 20795181

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0945281
• LogD (pH = 7.4): 1.0945281
• Log P: 1.0945281
• Molar Refractivity: 33.146 cm^3
• Polarizability: 12.153846 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): -0.091

Product Information

• Purity: 95%