tert-butyl 7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate

• ChemBase ID: 37881
• Molecular Formular: C14H18BrNO3
• Molecular Mass: 328.20162
• Monoisotopic Mass: 327.04700544
• SMILES: c1(ccc2c(c1)CN(CCO2)C(=O)OC(C)(C)C)Br
• Canonical SMILES: Brc1ccc2c(c1)CN(CCO2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18BrNO3/c1-14(2,3)19-13(17)16-6-7-18-12-5-4-11(15)8-10(12)9-16/h4-5,8H,6-7,9H2,1-3H3
• InChIKey: GOTCHZNAPXYRGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate
• IUPAC Traditional name: tert-butyl 7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• Synonyms: tert-Butyl 7-bromo-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxylate

Database IDs

• MDL Number: MFCD12028392
• PubChem SID: 161001188
• PubChem CID: 25220760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2543442
• LogD (pH = 7.4): 3.2543442
• Log P: 3.2543442
• Molar Refractivity: 76.4181 cm^3
• Polarizability: 29.740513 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false