8-bromoquinazoline-2,4-diol

• ChemBase ID: 287941
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: Oc1nc(O)c2cccc(Br)c2n1
• Canonical SMILES: Oc1nc(O)c2c(n1)c(Br)ccc2
• InChI: InChI=1S/C8H5BrN2O2/c9-5-3-1-2-4-6(5)10-8(13)11-7(4)12/h1-3H,(H2,10,11,12,13)
• InChIKey: XAKSYDAOQDFHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromoquinazoline-2,4-diol
• IUPAC Traditional name: 8-bromoquinazoline-2,4-diol
• Synonyms: 8-Bromoquinazoline-2,4-diol

Database IDs

• CAS Number: 331646-99-2
• PubChem SID: 180673472
• PubChem CID: 22457660

CALCULATED PROPERTIES

• Acid pKa: 12.14675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.859928
• LogD (pH = 7.4): 2.8599205
• Log P: 2.8599281
• Molar Refractivity: 50.6446 cm^3
• Polarizability: 20.12579 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%