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

• ChemBase ID: 242048
• Molecular Formular: C7H13ClN2O2
• Molecular Mass: 192.64332
• Monoisotopic Mass: 192.06655535
• SMILES: C(=O)(CN(C(=O)CCl)C)N(C)C
• Canonical SMILES: ClCC(=O)N(CC(=O)N(C)C)C
• InChI: InChI=1S/C7H13ClN2O2/c1-9(2)7(12)5-10(3)6(11)4-8/h4-5H2,1-3H3
• InChIKey: ITBBWVSPWDSWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06368743
• PubChem SID: 164297958
• PubChem CID: 2446546

CALCULATED PROPERTIES

• Acid pKa: 19.557146
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.92719954
• LogD (pH = 7.4): -0.92719954
• Log P: -0.92719954
• Molar Refractivity: 46.7127 cm^3
• Polarizability: 17.979599 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.172

Product Information

• Purity: 95%