pyrimidine-4-carbonitrile

• ChemBase ID: 67192
• Molecular Formular: C5H3N3
• Molecular Mass: 105.09742
• Monoisotopic Mass: 105.03269711
• SMILES: c1nc(ccn1)C#N
• Canonical SMILES: N#Cc1ccncn1
• InChI: InChI=1S/C5H3N3/c6-3-5-1-2-7-4-8-5/h1-2,4H
• InChIKey: ZIEWSZYVEDTXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-4-carbonitrile
• IUPAC Traditional name: 4-pyrimidinecarbonitrile
• Synonyms: 4-Cyanopyrimidine; 4-PYRIMIDINECARBONITRILE

Database IDs

• CAS Number: 42839-04-3
• MDL Number: MFCD07787613
• PubChem SID: 162032928
• PubChem CID: 10313094

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29168198
• LogD (pH = 7.4): 0.29168198
• Log P: 0.29168198
• Molar Refractivity: 28.0719 cm^3
• Polarizability: 10.387936 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%