2-chloro-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}acetamide hydrochloride

• ChemBase ID: 250213
• Molecular Formular: C13H24Cl2N2O2
• Molecular Mass: 311.24786
• Monoisotopic Mass: 310.12148338
• SMILES: N1(C2(CNC(=O)CCl)CCCCC2)CCOCC1.Cl
• Canonical SMILES: ClCC(=O)NCC1(CCCCC1)N1CCOCC1.Cl
• InChI: InChI=1S/C13H23ClN2O2.ClH/c14-10-12(17)15-11-13(4-2-1-3-5-13)16-6-8-18-9-7-16;/h1-11H2,(H,15,17);1H
• InChIKey: UAUOSYQSDMQSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}acetamide hydrochloride
• Synonyms: 2-chloro-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD07346307
• PubChem SID: 164306123
• PubChem CID: 16255404

CALCULATED PROPERTIES

• Acid pKa: 13.476441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0066893008
• LogD (pH = 7.4): 1.1682596
• Log P: 1.2539148
• Molar Refractivity: 72.1132 cm^3
• Polarizability: 28.496618 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 240°C
• Hydrophobicity(logP): 2.068

Product Information

• Purity: 95%
• Salt Data: HCl