3-(2-chloro-N-phenylacetamido)propanamide

• ChemBase ID: 251940
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: N(C(=O)CCl)(CCC(=O)N)c1ccccc1
• Canonical SMILES: ClCC(=O)N(c1ccccc1)CCC(=O)N
• InChI: InChI=1S/C11H13ClN2O2/c12-8-11(16)14(7-6-10(13)15)9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,13,15)
• InChIKey: DKTGWDULSQTBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-N-phenylacetamido)propanamide
• IUPAC Traditional name: 3-(2-chloro-N-phenylacetamido)propanamide
• Synonyms: 3-[(chloroacetyl)(phenyl)amino]propanamide

Database IDs

• MDL Number: MFCD02172204
• PubChem SID: 164307850
• PubChem CID: 16227053

CALCULATED PROPERTIES

• Acid pKa: 15.439801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5204195
• LogD (pH = 7.4): 0.5204195
• Log P: 0.5204195
• Molar Refractivity: 61.3963 cm^3
• Polarizability: 23.805843 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.033

Product Information

• Purity: 95%