2-(chloromethyl)quinazoline

• ChemBase ID: 813916
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c1ccc2nc(ncc2c1)CCl
• Canonical SMILES: ClCc1ncc2c(n1)cccc2
• InChI: InChI=1S/C9H7ClN2/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-4,6H,5H2
• InChIKey: ZTXZPRVWTCOQNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)quinazoline
• IUPAC Traditional name: 2-(chloromethyl)quinazoline
• Synonyms: 2-(chloromethyl)quinazoline

Database IDs

• CAS Number: 6148-18-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.519864
• LogD (pH = 7.4): 2.519886
• Log P: 2.5198863
• Molar Refractivity: 48.1781 cm^3
• Polarizability: 19.712107 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%