4-chloroquinazoline-2-carbonitrile

• ChemBase ID: 803936
• Molecular Formular: C9H4ClN3
• Molecular Mass: 189.60116
• Monoisotopic Mass: 189.00937482
• SMILES: c1ccc2nc(nc(c2c1)Cl)C#N
• Canonical SMILES: N#Cc1nc2ccccc2c(n1)Cl
• InChI: InChI=1S/C9H4ClN3/c10-9-6-3-1-2-4-7(6)12-8(5-11)13-9/h1-4H
• InChIKey: STHFFVMWNKRMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloroquinazoline-2-carbonitrile
• IUPAC Traditional name: 4-chloroquinazoline-2-carbonitrile
• Synonyms: 4-CHLOROQUINAZOLINE-2-CARBONITRILE

Database IDs

• CAS Number: 898044-49-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.840292
• LogD (pH = 7.4): 2.840292
• Log P: 2.840292
• Molar Refractivity: 50.0491 cm^3
• Polarizability: 19.833878 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%