7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride

• ChemBase ID: 259435
• Molecular Formular: C9H11Cl2NO
• Molecular Mass: 220.09574
• Monoisotopic Mass: 219.02176934
• SMILES: c12c(OCCNC2)ccc(c1)Cl.Cl
• Canonical SMILES: Clc1ccc2c(c1)CNCCO2.Cl
• InChI: InChI=1S/C9H10ClNO.ClH/c10-8-1-2-9-7(5-8)6-11-3-4-12-9;/h1-2,5,11H,3-4,6H2;1H
• InChIKey: ZUROSDIVHGLHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
• IUPAC Traditional name: 7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
• Synonyms: 7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride

Database IDs

• MDL Number: MFCD11858048
• PubChem SID: 164315345
• PubChem CID: 45791424

CALCULATED PROPERTIES

• Molar Refractivity: 48.605 cm^3
• Polarizability: 19.181871 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.077426
• LogD (pH = 7.4): 0.5521931
• Log P: 1.8064431

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 2.148

Product Information

• Purity: 95%