7-bromo-2-(chloromethyl)quinazolin-4-ol

• ChemBase ID: 806331
• Molecular Formular: C9H6BrClN2O
• Molecular Mass: 273.51374
• Monoisotopic Mass: 271.9352025
• SMILES: c1c(cc2nc(nc(c2c1)O)CCl)Br
• Canonical SMILES: ClCc1nc2cc(Br)ccc2c(n1)O
• InChI: InChI=1S/C9H6BrClN2O/c10-5-1-2-6-7(3-5)12-8(4-11)13-9(6)14/h1-3H,4H2,(H,12,13,14)
• InChIKey: RNXMDEGFONRARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-(chloromethyl)quinazolin-4-ol
• IUPAC Traditional name: 7-bromo-2-(chloromethyl)quinazolin-4-ol
• Synonyms: 7-BROMO-2-(CHLOROMETHYL)QUINAZOLIN-4-OL

Database IDs

• CAS Number: 573681-17-1

CALCULATED PROPERTIES

• Acid pKa: 11.99543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6385562
• LogD (pH = 7.4): 3.638546
• Log P: 3.6385567
• Molar Refractivity: 58.0953 cm^3
• Polarizability: 23.161873 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%