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

• ChemBase ID: 44516
• Molecular Formular: C10H9BrN2O2
• Molecular Mass: 269.09466
• Monoisotopic Mass: 267.98473954
• SMILES: n1(c(=O)c2c([nH]c1=O)ccc(c2)Br)CC
• Canonical SMILES: CCn1c(=O)[nH]c2c(c1=O)cc(cc2)Br
• InChI: InChI=1S/C10H9BrN2O2/c1-2-13-9(14)7-5-6(11)3-4-8(7)12-10(13)15/h3-5H,2H2,1H3,(H,12,15)
• InChIKey: PULYYNNMEGAYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00262937
• PubChem SID: 162049279
• PubChem CID: 718442

CALCULATED PROPERTIES

• Acid pKa: 11.408446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7461836
• LogD (pH = 7.4): 2.7461438
• Log P: 2.746184
• Molar Refractivity: 61.0442 cm^3
• Polarizability: 22.107494 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%