2-chloro-N-{[(propan-2-yl)carbamoyl]methyl}acetamide

• ChemBase ID: 251655
• Molecular Formular: C7H13ClN2O2
• Molecular Mass: 192.64332
• Monoisotopic Mass: 192.06655535
• SMILES: C(=O)(NC(C)C)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCC(=O)NC(C)C
• InChI: InChI=1S/C7H13ClN2O2/c1-5(2)10-7(12)4-9-6(11)3-8/h5H,3-4H2,1-2H3,(H,9,11)(H,10,12)
• InChIKey: NJJRIIJJIDUSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(propan-2-yl)carbamoyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-[(isopropylcarbamoyl)methyl]acetamide
• Synonyms: 2-chloro-N-[2-(isopropylamino)-2-oxoethyl]acetamide

Database IDs

• MDL Number: MFCD08444145
• PubChem SID: 164307565
• PubChem CID: 16226938

CALCULATED PROPERTIES

• Acid pKa: 10.521842
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6011724
• LogD (pH = 7.4): -0.6014592
• Log P: -0.6011687
• Molar Refractivity: 46.0867 cm^3
• Polarizability: 17.979597 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.194

Product Information

• Purity: 95%