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

• ChemBase ID: 247114
• Molecular Formular: C10H13Cl2NO
• Molecular Mass: 234.12232
• Monoisotopic Mass: 233.0374194
• SMILES: c12c(OCCCC1N)c(Cl)ccc2.Cl
• Canonical SMILES: NC1CCCOc2c1cccc2Cl.Cl
• InChI: InChI=1S/C10H12ClNO.ClH/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8;/h1,3-4,9H,2,5-6,12H2;1H
• InChIKey: NOVYMKIZWZFVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine hydrochloride
• IUPAC Traditional name: 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine hydrochloride
• Synonyms: 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine hydrochloride

Database IDs

• PubChem SID: 164303024
• PubChem CID: 71758150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.92558426
• LogD (pH = 7.4): 0.288123
• Log P: 2.0109522
• Molar Refractivity: 53.0106 cm^3
• Polarizability: 21.046827 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 2.37

Product Information

• Purity: 95%