2-chloroquinazoline

• ChemBase ID: 67768
• Molecular Formular: C8H5ClN2
• Molecular Mass: 164.5917
• Monoisotopic Mass: 164.01412585
• SMILES: n1c(ncc2ccccc12)Cl
• Canonical SMILES: Clc1ncc2c(n1)cccc2
• InChI: InChI=1S/C8H5ClN2/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H
• InChIKey: WMPTYRGXBUYONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinazoline
• IUPAC Traditional name: 2-chloroquinoxaline
• Synonyms: 2-Chloroquinazoline

Database IDs

• CAS Number: 6141-13-5
• MDL Number: MFCD09959715
• PubChem SID: 162033503
• PubChem CID: 74054

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3336124
• LogD (pH = 7.4): 2.333613
• Log P: 2.333613
• Molar Refractivity: 44.2991 cm^3
• Polarizability: 18.04854 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%