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

• ChemBase ID: 796338
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1c(cc2[nH]c(=O)[nH]c(=O)c2c1)Br
• Canonical SMILES: Brc1ccc2c(c1)[nH]c(=O)[nH]c2=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-bromo-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 7-bromo-1,3-dihydroquinazoline-2,4-dione
• Synonyms: 7-BroMoquinazoline-2,4(1H,3H)-dione

Database IDs

• CAS Number: 114703-12-7

CALCULATED PROPERTIES

• Acid pKa: 9.607395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1656666
• LogD (pH = 7.4): 2.1630468
• Log P: 2.1657002
• Molar Refractivity: 51.3989 cm^3
• Polarizability: 18.51402 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%