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

• ChemBase ID: 262551
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c12c(OCCNC1)cccc2
• Canonical SMILES: C1COc2c(CN1)cccc2
• InChI: InChI=1S/C9H11NO/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,10H,5-7H2
• InChIKey: HDVHFHONOKCUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17775-01-8
• MDL Number: MFCD08669765
• PubChem SID: 164318461
• PubChem CID: 21882775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.774499
• LogD (pH = 7.4): -0.22410084
• Log P: 1.2023984
• Molar Refractivity: 43.8002 cm^3
• Polarizability: 17.329525 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.295

Product Information

• Purity: 95%