4-chloroquinazoline-6-carbonitrile

• ChemBase ID: 65092
• Molecular Formular: C9H4ClN3
• Molecular Mass: 189.60116
• Monoisotopic Mass: 189.00937482
• SMILES: c1(ccc2c(c1)c(ncn2)Cl)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C9H4ClN3/c10-9-7-3-6(4-11)1-2-8(7)12-5-13-9/h1-3,5H
• InChIKey: PQJUTOVJNYMGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloroquinazoline-6-carbonitrile
• IUPAC Traditional name: 4-chloroquinazoline-6-carbonitrile
• Synonyms: 4-Chloroquinazoline-6-carbonitrile

Database IDs

• CAS Number: 150449-97-1
• MDL Number: MFCD10697147
• PubChem SID: 162030831
• PubChem CID: 10012727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1053736
• LogD (pH = 7.4): 2.1053805
• Log P: 2.1053805
• Molar Refractivity: 50.3882 cm^3
• Polarizability: 19.820618 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: 98%