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

• ChemBase ID: 43646
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: [nH]1c(=O)c2c([nH]c1=O)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
• InChIKey: JZDVFUAHGLJVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 6-bromo-1,3-dihydroquinazoline-2,4-dione
• Synonyms: 6-Bromo-2,4(1H,3H)-quinazolinedione; 6-Bromoquinazoline-2,4(1H,3H)-dione; 6-Bromo-1H-quinazoline-2,4-dione

Database IDs

• CAS Number: 88145-89-5
• MDL Number: MFCD00462868
• PubChem SID: 162048409
• PubChem CID: 617686

CALCULATED PROPERTIES

• Acid pKa: 9.557672
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1656625
• LogD (pH = 7.4): 2.1627257
• Log P: 2.1657002
• Molar Refractivity: 51.3989 cm^3
• Polarizability: 18.514 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%