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

• ChemBase ID: 44643
• Molecular Formular: C11H11BrN2O2
• Molecular Mass: 283.12124
• Monoisotopic Mass: 282.0003896
• SMILES: n1(c(=O)c2c([nH]c1=O)ccc(c2)Br)CCC
• Canonical SMILES: CCCn1c(=O)[nH]c2c(c1=O)cc(cc2)Br
• InChI: InChI=1S/C11H11BrN2O2/c1-2-5-14-10(15)8-6-7(12)3-4-9(8)13-11(14)16/h3-4,6H,2,5H2,1H3,(H,13,16)
• InChIKey: WVADXUAFKCYTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11841036
• PubChem SID: 162049406
• PubChem CID: 15477858

CALCULATED PROPERTIES

• Acid pKa: 11.40737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.268706
• LogD (pH = 7.4): 3.268666
• Log P: 3.2687066
• Molar Refractivity: 65.5682 cm^3
• Polarizability: 23.912834 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256 °C; 254-256°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%