6-(bromomethyl)-4-chloroquinazoline

• ChemBase ID: 804928
• Molecular Formular: C9H6BrClN2
• Molecular Mass: 257.51434
• Monoisotopic Mass: 255.94028788
• SMILES: c1(ccc2ncnc(c2c1)Cl)CBr
• Canonical SMILES: BrCc1ccc2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C9H6BrClN2/c10-4-6-1-2-8-7(3-6)9(11)13-5-12-8/h1-3,5H,4H2
• InChIKey: FUWFVMHHNPEPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)-4-chloroquinazoline
• IUPAC Traditional name: 6-(bromomethyl)-4-chloroquinazoline
• Synonyms: 6-(BROMOMETHYL)-4-CHLOROQUINAZOLINE

Database IDs

• CAS Number: 153436-68-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0220108
• LogD (pH = 7.4): 3.0220215
• Log P: 3.0220218
• Molar Refractivity: 57.517 cm^3
• Polarizability: 22.502195 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%