2-chloro-N-[(ethylcarbamoyl)methyl]acetamide

• ChemBase ID: 251645
• Molecular Formular: C6H11ClN2O2
• Molecular Mass: 178.61674
• Monoisotopic Mass: 178.05090528
• SMILES: C(=O)(CNC(=O)CCl)NCC
• Canonical SMILES: CCNC(=O)CNC(=O)CCl
• InChI: InChI=1S/C6H11ClN2O2/c1-2-8-6(11)4-9-5(10)3-7/h2-4H2,1H3,(H,8,11)(H,9,10)
• InChIKey: JVNXBOHWCHTMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(ethylcarbamoyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(ethylcarbamoyl)methyl]acetamide
• Synonyms: 2-chloro-N-[2-(ethylamino)-2-oxoethyl]acetamide

Database IDs

• MDL Number: MFCD08245264
• PubChem SID: 164307555
• PubChem CID: 9361737

CALCULATED PROPERTIES

• Acid pKa: 10.384463
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0177487
• LogD (pH = 7.4): -1.0181423
• Log P: -1.0177437
• Molar Refractivity: 41.6679 cm^3
• Polarizability: 16.16449 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 - 302°C
• Hydrophobicity(logP): -0.503

Product Information

• Purity: 95%