N-[5-chloro-2-(morpholin-4-yl)phenyl]-2-cyanoacetamide

• ChemBase ID: 231463
• Molecular Formular: C13H14ClN3O2
• Molecular Mass: 279.72216
• Monoisotopic Mass: 279.07745438
• SMILES: c1(c(N2CCOCC2)ccc(c1)Cl)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1cc(Cl)ccc1N1CCOCC1
• InChI: InChI=1S/C13H14ClN3O2/c14-10-1-2-12(17-5-7-19-8-6-17)11(9-10)16-13(18)3-4-15/h1-2,9H,3,5-8H2,(H,16,18)
• InChIKey: SBRGXSACOZASHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-chloro-2-(morpholin-4-yl)phenyl]-2-cyanoacetamide
• IUPAC Traditional name: N-[5-chloro-2-(morpholin-4-yl)phenyl]-2-cyanoacetamide
• Synonyms: N-(5-Chloro-2-morpholin-4-yl-phenyl)-2-cyano-acetamide

Database IDs

• MDL Number: MFCD03970791
• PubChem SID: 164287373
• PubChem CID: 2405859

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.043608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.654597
• LogD (pH = 7.4): 1.6449747
• Log P: 1.6547216
• Molar Refractivity: 74.5523 cm^3
• Polarizability: 27.283987 Å^3
• Polar Surface Area: 65.36 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.275

Product Information

• Purity: 95%