3-(2-chloroethyl)-8-oxa-3-azabicyclo[3.2.1]octane hydrochloride

• ChemBase ID: 246971
• Molecular Formular: C8H15Cl2NO
• Molecular Mass: 212.1168
• Monoisotopic Mass: 211.05306947
• SMILES: N1(CC2OC(C1)CC2)CCCl.Cl
• Canonical SMILES: ClCCN1CC2CCC(C1)O2.Cl
• InChI: InChI=1S/C8H14ClNO.ClH/c9-3-4-10-5-7-1-2-8(6-10)11-7;/h7-8H,1-6H2;1H
• InChIKey: YELLSTXVTBFDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-8-oxa-3-azabicyclo[3.2.1]octane hydrochloride
• IUPAC Traditional name: 3-(2-chloroethyl)-8-oxa-3-azabicyclo[3.2.1]octane hydrochloride
• Synonyms: 3-(2-chloroethyl)-8-oxa-3-azabicyclo[3.2.1]octane hydrochloride

Database IDs

• PubChem SID: 164302881
• PubChem CID: 71758121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.012095044
• LogD (pH = 7.4): 1.0949159
• Log P: 1.1614904
• Molar Refractivity: 45.2873 cm^3
• Polarizability: 18.064535 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.203

Product Information

• Purity: 95%