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

• ChemBase ID: 266278
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: N1c2c(OCCC1)cccc2
• Canonical SMILES: C1COc2c(NC1)cccc2
• InChI: InChI=1S/C9H11NO/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5,10H,3,6-7H2
• InChIKey: HYLJXJSMGIOVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1,5-benzoxazepine
• IUPAC Traditional name: 2,3,4,5-tetrahydro-1,5-benzoxazepine
• Synonyms: 2,3,4,5-tetrahydro-1,5-benzoxazepine

Database IDs

• MDL Number: MFCD09832134
• PubChem SID: 164322188
• PubChem CID: 577752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9553548
• LogD (pH = 7.4): 1.1731597
• Log P: 1.1767875
• Molar Refractivity: 45.6114 cm^3
• Polarizability: 16.94118 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.819

Product Information

• Purity: 95%