pyrimidine-5-carbonitrile

• ChemBase ID: 63210
• Molecular Formular: C5H3N3
• Molecular Mass: 105.09742
• Monoisotopic Mass: 105.03269711
• SMILES: c1(cncnc1)C#N
• Canonical SMILES: N#Cc1cncnc1
• InChI: InChI=1S/C5H3N3/c6-1-5-2-7-4-8-3-5/h2-4H
• InChIKey: XVIAPHVAGFEFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-5-carbonitrile
• IUPAC Traditional name: 5-pyrimidinecarbonitrile
• Synonyms: 5-Pyrimidinecarbonitrile; 5-Cyanopyrimidine; Pyrimidine-5-carbonitrile; 5-Pyrimidinecarbonitrile; 5-Cyanopyrimidine

Database IDs

• CAS Number: 40805-79-6
• MDL Number: MFCD00235052
• PubChem SID: 162028949
• PubChem CID: 10197646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.094168365
• LogD (pH = 7.4): -0.09416836
• Log P: -0.09416836
• Molar Refractivity: 28.4439 cm^3
• Polarizability: 10.384826 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere
• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%