4,5-dichloroquinazoline

• ChemBase ID: 282565
• Molecular Formular: C8H4Cl2N2
• Molecular Mass: 199.03676
• Monoisotopic Mass: 197.9751535
• SMILES: c12c(ncnc2cccc1Cl)Cl
• Canonical SMILES: Clc1cccc2c1c(Cl)ncn2
• InChI: InChI=1S/C8H4Cl2N2/c9-5-2-1-3-6-7(5)8(10)12-4-11-6/h1-4H
• InChIKey: PCCZEWAQRDIOKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloroquinazoline
• IUPAC Traditional name: 4,5-dichloroquinazoline
• Synonyms: 4,5-dichloroquinazoline

Database IDs

• CAS Number: 2148-55-2
• MDL Number: MFCD09909637
• PubChem SID: 180668096
• PubChem CID: 247911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8533258
• LogD (pH = 7.4): 2.853329
• Log P: 2.8533292
• Molar Refractivity: 49.4714 cm^3
• Polarizability: 19.88045 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

Product Information

• Purity: 95%; 95+%; 98%