6-bromoquinazolin-4-ol

• ChemBase ID: 66600
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: n1cnc(c2cc(ccc12)Br)O
• Canonical SMILES: Brc1ccc2c(c1)c(O)ncn2
• InChI: InChI=1S/C8H5BrN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
• InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinazolin-4-ol
• IUPAC Traditional name: 6-bromoquinazolin-4-ol
• Synonyms: 6-Bromoquinazolin-4-ol; 6-Bromoquinazolin-4-ol; 6-Bromo-4-hydroxyquinazoline

Database IDs

• CAS Number: 32084-59-6
• MDL Number: MFCD00115131
• PubChem SID: 162032337
• PubChem CID: 699754

CALCULATED PROPERTIES

• Acid pKa: 13.205964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4847069
• LogD (pH = 7.4): 2.4847066
• Log P: 2.4847074
• Molar Refractivity: 48.7177 cm^3
• Polarizability: 19.431547 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267-271°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%