7-bromoquinazoline-2,4-diol

• ChemBase ID: 287922
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: Oc1nc(O)c2ccc(Br)cc2n1
• Canonical SMILES: Brc1ccc2c(c1)nc(nc2O)O
• InChI: InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)10-8(13)11-7(5)12/h1-3H,(H2,10,11,12,13)
• InChIKey: AQIDPSGSKHPDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoquinazoline-2,4-diol
• IUPAC Traditional name: 7-bromoquinazoline-2,4-diol
• Synonyms: 7-Bromoquinazoline-2,4(1H,3H)-dione

Database IDs

• CAS Number: 114703-12-7
• PubChem SID: 180673453
• PubChem CID: 14056380

CALCULATED PROPERTIES

• Acid pKa: 12.225238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.859928
• LogD (pH = 7.4): 2.8599217
• Log P: 2.8599281
• Molar Refractivity: 50.6446 cm^3
• Polarizability: 20.117565 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%