4,6-dichloroquinazoline

• ChemBase ID: 66599
• Molecular Formular: C8H4Cl2N2
• Molecular Mass: 199.03676
• Monoisotopic Mass: 197.9751535
• SMILES: n1cnc(c2cc(ccc12)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C8H4Cl2N2/c9-5-1-2-7-6(3-5)8(10)12-4-11-7/h1-4H
• InChIKey: JEBCOVKUVLFOGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5399-92-8; 7253-22-7
• MDL Number: MFCD00089492
• PubChem SID: 162032336
• PubChem CID: 246024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8533275
• LogD (pH = 7.4): 2.853329
• Log P: 2.8533292
• Molar Refractivity: 49.4714 cm^3
• Polarizability: 19.859003 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.546

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%