quinazoline-4-carbonitrile

• ChemBase ID: 63610
• Molecular Formular: C9H5N3
• Molecular Mass: 155.1561
• Monoisotopic Mass: 155.04834718
• SMILES: N#Cc1ncnc2ccccc12
• Canonical SMILES: N#Cc1ncnc2c1cccc2
• InChI: InChI=1S/C9H5N3/c10-5-9-7-3-1-2-4-8(7)11-6-12-9/h1-4,6H
• InChIKey: VBCVBVXRDBPFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinazoline-4-carbonitrile
• IUPAC Traditional name: quinazoline-4-carbonitrile
• Synonyms: 4-Quinazolinecarbonitrile; 4-CYANOQUINAZOLINE

Database IDs

• CAS Number: 36082-71-0
• MDL Number: MFCD10697880
• PubChem SID: 162029349
• PubChem CID: 593211

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.667009
• LogD (pH = 7.4): 1.667009
• Log P: 1.667009
• Molar Refractivity: 44.1501 cm^3
• Polarizability: 17.918789 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%