2-chloro-N-[4-(morpholin-4-yl)phenyl]propanamide hydrochloride

• ChemBase ID: 233600
• Molecular Formular: C13H18Cl2N2O2
• Molecular Mass: 305.20022
• Monoisotopic Mass: 304.07453319
• SMILES: C(=O)(Nc1ccc(N2CCOCC2)cc1)C(Cl)C.Cl
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)N1CCOCC1)Cl.Cl
• InChI: InChI=1S/C13H17ClN2O2.ClH/c1-10(14)13(17)15-11-2-4-12(5-3-11)16-6-8-18-9-7-16;/h2-5,10H,6-9H2,1H3,(H,15,17);1H
• InChIKey: DXOHGBGFULCFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(morpholin-4-yl)phenyl]propanamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-[4-(morpholin-4-yl)phenyl]propanamide hydrochloride
• Synonyms: 2-chloro-N-(4-morpholin-4-ylphenyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD08447125
• PubChem SID: 164289510
• PubChem CID: 20847996

CALCULATED PROPERTIES

• Acid pKa: 14.644009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2065928
• LogD (pH = 7.4): 2.2066073
• Log P: 2.2066076
• Molar Refractivity: 73.6712 cm^3
• Polarizability: 27.367983 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 191°C
• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%
• Salt Data: HCl