8-bromo-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 245655
• Molecular Formular: C8H4BrNO3
• Molecular Mass: 242.02626
• Monoisotopic Mass: 240.93745499
• SMILES: o1c(=O)c2c([nH]c1=O)c(Br)ccc2
• Canonical SMILES: O=c1oc(=O)c2c([nH]1)c(Br)ccc2
• InChI: InChI=1S/C8H4BrNO3/c9-5-3-1-2-4-6(5)10-8(12)13-7(4)11/h1-3H,(H,10,12)
• InChIKey: YRJWMRDVBYWGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 8-bromo-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 8-bromo-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

Database IDs

• MDL Number: MFCD06738735
• PubChem SID: 164301565
• PubChem CID: 25419109

CALCULATED PROPERTIES

• Acid pKa: 9.074488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.244751
• LogD (pH = 7.4): 2.2362247
• Log P: 2.244861
• Molar Refractivity: 49.4491 cm^3
• Polarizability: 18.297247 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%