2,4-dichloroquinazoline-6-carbonitrile

• ChemBase ID: 797318
• Molecular Formular: C9H3Cl2N3
• Molecular Mass: 224.04622
• Monoisotopic Mass: 222.97040247
• SMILES: c1(ccc2nc(nc(c2c1)Cl)Cl)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)c(Cl)nc(n2)Cl
• InChI: InChI=1S/C9H3Cl2N3/c10-8-6-3-5(4-12)1-2-7(6)13-9(11)14-8/h1-3H
• InChIKey: KHWYUDBVRMAWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloroquinazoline-6-carbonitrile
• IUPAC Traditional name: 2,4-dichloroquinazoline-6-carbonitrile
• Synonyms: 2,4-Dichloroquinazoline-6-carbonitrile

Database IDs

• CAS Number: 150449-98-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0139308
• LogD (pH = 7.4): 3.013931
• Log P: 3.013931
• Molar Refractivity: 55.8868 cm^3
• Polarizability: 21.838108 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%