6-bromo-2-ethenylquinazolin-4-ol

• ChemBase ID: 12435
• Molecular Formular: C10H7BrN2O
• Molecular Mass: 251.07938
• Monoisotopic Mass: 249.97417485
• SMILES: c1c(cc2c(c1)nc(nc2O)C=C)Br
• Canonical SMILES: C=Cc1nc(O)c2c(n1)ccc(c2)Br
• InChI: InChI=1S/C10H7BrN2O/c1-2-9-12-8-4-3-6(11)5-7(8)10(14)13-9/h2-5H,1H2,(H,12,13,14)
• InChIKey: VNUPKTBYJVMGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-ethenylquinazolin-4-ol
• IUPAC Traditional name: 6-bromo-2-ethenylquinazolin-4-ol
• Synonyms: 6-Bromo-2-vinyl-4-quinazolinol

Database IDs

• CAS Number: 883500-96-7
• MDL Number: MFCD04037878
• PubChem SID: 160975742
• PubChem CID: 3807343

CALCULATED PROPERTIES

• Acid pKa: 12.847681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.96112
• LogD (pH = 7.4): 3.9611197
• Log P: 3.961121
• Molar Refractivity: 57.9898 cm^3
• Polarizability: 22.895987 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%