2-chloro-N-[(cyclopropylcarbamoyl)methyl]-N-methylacetamide

• ChemBase ID: 249661
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: C(=O)(NC1CC1)CN(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(CC(=O)NC1CC1)C
• InChI: InChI=1S/C8H13ClN2O2/c1-11(8(13)4-9)5-7(12)10-6-2-3-6/h6H,2-5H2,1H3,(H,10,12)
• InChIKey: RBLPABABZSZJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(cyclopropylcarbamoyl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-[(cyclopropylcarbamoyl)methyl]-N-methylacetamide
• Synonyms: 2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylacetamide

Database IDs

• MDL Number: MFCD07310988
• PubChem SID: 164305571
• PubChem CID: 4962572

CALCULATED PROPERTIES

• Acid pKa: 14.549789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6853111
• LogD (pH = 7.4): -0.68531114
• Log P: -0.6853111
• Molar Refractivity: 49.0272 cm^3
• Polarizability: 19.095142 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 115°C
• Hydrophobicity(logP): -0.248

Product Information

• Purity: 95%