2-(morpholin-3-yl)cyclohexan-1-one hydrochloride

• ChemBase ID: 239037
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: C1(C(=O)CCCC1)C1NCCOC1.Cl
• Canonical SMILES: O=C1CCCCC1C1COCCN1.Cl
• InChI: InChI=1S/C10H17NO2.ClH/c12-10-4-2-1-3-8(10)9-7-13-6-5-11-9;/h8-9,11H,1-7H2;1H
• InChIKey: NLTSJKCFLHSPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-3-yl)cyclohexan-1-one hydrochloride
• IUPAC Traditional name: 2-(morpholin-3-yl)cyclohexan-1-one hydrochloride
• Synonyms: 2-(morpholin-3-yl)cyclohexan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22565852
• PubChem SID: 164294947
• PubChem CID: 71756316

CALCULATED PROPERTIES

• Acid pKa: 18.286442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6679348
• LogD (pH = 7.4): 0.061635237
• Log P: 0.9173746
• Molar Refractivity: 49.7734 cm^3
• Polarizability: 19.986265 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.194

Product Information

• Purity: 95%