8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 294566
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: Brc1cc2c(CNCCO2)cc1
• Canonical SMILES: Brc1ccc2c(c1)OCCNC2
• InChI: InChI=1S/C9H10BrNO/c10-8-2-1-7-6-11-3-4-12-9(7)5-8/h1-2,5,11H,3-4,6H2
• InChIKey: MPNXHSHDIGSPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine
• Synonyms: 8-Bromo-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepine

Database IDs

• CAS Number: 1215074-47-7
• MDL Number: MFCD13186756
• PubChem SID: 180680097
• PubChem CID: 70700867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.95306575
• LogD (pH = 7.4): 0.6467726
• Log P: 1.9711511
• Molar Refractivity: 51.423 cm^3
• Polarizability: 20.102648 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%