2-(2-chlorophenyl)-5,5-dimethylmorpholine hydrochloride

• ChemBase ID: 273421
• Molecular Formular: C12H17Cl2NO
• Molecular Mass: 262.17548
• Monoisotopic Mass: 261.06871953
• SMILES: N1C(COC(c2c(Cl)cccc2)C1)(C)C.Cl
• Canonical SMILES: Clc1ccccc1C1CNC(CO1)(C)C.Cl
• InChI: InChI=1S/C12H16ClNO.ClH/c1-12(2)8-15-11(7-14-12)9-5-3-4-6-10(9)13;/h3-6,11,14H,7-8H2,1-2H3;1H
• InChIKey: HDVCACZQZHQSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-5,5-dimethylmorpholine hydrochloride
• IUPAC Traditional name: 2-(2-chlorophenyl)-5,5-dimethylmorpholine hydrochloride
• Synonyms: 2-(2-chlorophenyl)-5,5-dimethylmorpholine hydrochloride

Database IDs

• MDL Number: MFCD18483340
• PubChem SID: 164329331
• PubChem CID: 54592838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10652316
• LogD (pH = 7.4): 1.8377314
• Log P: 2.6740577
• Molar Refractivity: 61.9125 cm^3
• Polarizability: 24.726955 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%