6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 67606
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: O1CC(=O)Nc2c1ccc(c2)Br
• Canonical SMILES: Brc1cc2NC(=O)COc2cc1
• InChI: InChI=1S/C8H6BrNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
• InChIKey: UQCFMEFQBSYDHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-bromo-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-Bromo-2H-1,4-benzoxazin-3(4H)-one; 6-Bromo-2H-1,4-benzoxazin-3(4H)-one; 6-溴-2H-1,4-苯并噁嗪-3(4H)-酮

Database IDs

• CAS Number: 24036-52-0
• MDL Number: MFCD00461173
• PubChem SID: 24884586; 162033341
• PubChem CID: 16218142

CALCULATED PROPERTIES

• Acid pKa: 11.501348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5233662
• LogD (pH = 7.4): 1.5233339
• Log P: 1.5233666
• Molar Refractivity: 48.4479 cm^3
• Polarizability: 18.106815 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C; 220-225 °C; 220-225°C
• Hydrophobicity(logP): 1.933

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H6BrNO2

DETAILS

Sigma Aldrich - 662348

Application
Building block used in the construction of pyrimidinyl substituted benzoxazinones, small molecule rennin inhibitors.1
Packaging
1, 10 g in glass bottle