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

• ChemBase ID: 44380
• Molecular Formular: C14H9BrN2O2
• Molecular Mass: 317.13746
• Monoisotopic Mass: 315.98473954
• SMILES: n1(c(=O)c2c([nH]c1=O)ccc(c2)Br)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)c(=O)n(c(=O)[nH]2)c1ccccc1
• InChI: InChI=1S/C14H9BrN2O2/c15-9-6-7-12-11(8-9)13(18)17(14(19)16-12)10-4-2-1-3-5-10/h1-8H,(H,16,19)
• InChIKey: KPALJORMIHEMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23965-11-9
• MDL Number: MFCD00262941
• PubChem SID: 162049143
• PubChem CID: 718441

CALCULATED PROPERTIES

• Acid pKa: 10.385413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3973293
• LogD (pH = 7.4): 3.3969083
• Log P: 3.3973348
• Molar Refractivity: 76.0732 cm^3
• Polarizability: 28.05424 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%