5-bromo-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 289725
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: O=c1[nH]c(=O)c2c([nH]1)cccc2Br
• Canonical SMILES: O=c1[nH]c2cccc(c2c(=O)[nH]1)Br
• InChI: InChI=1S/C8H5BrN2O2/c9-4-2-1-3-5-6(4)7(12)11-8(13)10-5/h1-3H,(H2,10,11,12,13)
• InChIKey: XVGJXAHPJRPIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 5-bromo-1,3-dihydroquinazoline-2,4-dione
• Synonyms: 5-Bromoquinazoline-2,4(1H,3H)-dione

Database IDs

• CAS Number: 959237-01-5
• PubChem SID: 180675256
• PubChem CID: 19604232

CALCULATED PROPERTIES

• Acid pKa: 9.4182205
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1656485
• LogD (pH = 7.4): 2.1616044
• Log P: 2.1657002
• Molar Refractivity: 51.3989 cm^3
• Polarizability: 18.516823 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%