7-bromoquinazolin-4-ol

• ChemBase ID: 806670
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c1c(cc2ncnc(c2c1)O)Br
• Canonical SMILES: Brc1ccc2c(c1)ncnc2O
• InChI: InChI=1S/C8H5BrN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)
• InChIKey: FUGKKMYSCAYXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoquinazolin-4-ol
• IUPAC Traditional name: 7-bromoquinazolin-4-ol
• Synonyms: 7-BROMOQUINAZOLIN-4-OL

Database IDs

• CAS Number: 194851-16-6

CALCULATED PROPERTIES

• Acid pKa: 12.582556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4847064
• LogD (pH = 7.4): 2.4847045
• Log P: 2.4847074
• Molar Refractivity: 48.7177 cm^3
• Polarizability: 19.432129 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%