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

• ChemBase ID: 39633
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: N1(c2ccc(NC(=O)CCCl)cc2)CCOCC1
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C13H17ClN2O2/c14-6-5-13(17)15-11-1-3-12(4-2-11)16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
• InChIKey: MYQDHBJKARHZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[4-(morpholin-4-yl)phenyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[4-(morpholin-4-yl)phenyl]propanamide
• Synonyms: 3-Chloro-N-(4-morpholinophenyl)propanamide; 3-chloro-N-(4-morpholin-4-ylphenyl)propanamide

Database IDs

• CAS Number: 250714-83-1
• MDL Number: MFCD00172701
• PubChem SID: 161002940
• PubChem CID: 2765055

CALCULATED PROPERTIES

• Acid pKa: 15.700782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8748406
• LogD (pH = 7.4): 1.874856
• Log P: 1.8748561
• Molar Refractivity: 73.8767 cm^3
• Polarizability: 27.364616 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C; 192 - 194°C
• Hydrophobicity(logP): 1.573

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%