2-(2-chlorophenyl)-1,4-oxazepane hydrochloride

• ChemBase ID: 279393
• Molecular Formular: C11H15Cl2NO
• Molecular Mass: 248.1489
• Monoisotopic Mass: 247.05306947
• SMILES: c1(C2OCCCNC2)c(Cl)cccc1.Cl
• Canonical SMILES: Clc1ccccc1C1CNCCCO1.Cl
• InChI: InChI=1S/C11H14ClNO.ClH/c12-10-5-2-1-4-9(10)11-8-13-6-3-7-14-11;/h1-2,4-5,11,13H,3,6-8H2;1H
• InChIKey: NNQHANDFSSYMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-1,4-oxazepane hydrochloride
• IUPAC Traditional name: 2-(2-chlorophenyl)-1,4-oxazepane hydrochloride
• Synonyms: 2-(2-chlorophenyl)-1,4-oxazepane hydrochloride

Database IDs

• MDL Number: MFCD20233662
• PubChem SID: 164335303
• PubChem CID: 54595270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0806061
• LogD (pH = 7.4): 0.22612253
• Log P: 2.0368657
• Molar Refractivity: 57.7209 cm^3
• Polarizability: 22.885962 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.894

Product Information

• Purity: 95%