8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine hydrochloride

• ChemBase ID: 247155
• Molecular Formular: C10H13Cl2NO
• Molecular Mass: 234.12232
• Monoisotopic Mass: 233.0374194
• SMILES: c12c(cc(cc1)Cl)OCCCC2N.Cl
• Canonical SMILES: Clc1ccc2c(c1)OCCCC2N.Cl
• InChI: InChI=1S/C10H12ClNO.ClH/c11-7-3-4-8-9(12)2-1-5-13-10(8)6-7;/h3-4,6,9H,1-2,5,12H2;1H
• InChIKey: ZRAQEMHFRRTQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine hydrochloride
• IUPAC Traditional name: 8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine hydrochloride
• Synonyms: 8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine hydrochloride

Database IDs

• PubChem SID: 164303065
• PubChem CID: 71758154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.93349314
• LogD (pH = 7.4): 0.24969605
• Log P: 2.0109522
• Molar Refractivity: 53.0106 cm^3
• Polarizability: 21.028719 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 2.37

Product Information

• Purity: 95%