2-chloro-1-({[(propan-2-yloxy)carbonyl]amino}amino)ethan-1-one

• ChemBase ID: 263839
• Molecular Formular: C6H11ClN2O3
• Molecular Mass: 194.61614
• Monoisotopic Mass: 194.0458199
• SMILES: C(=O)(NNC(=O)CCl)OC(C)C
• Canonical SMILES: ClCC(=O)NNC(=O)OC(C)C
• InChI: InChI=1S/C6H11ClN2O3/c1-4(2)12-6(11)9-8-5(10)3-7/h4H,3H2,1-2H3,(H,8,10)(H,9,11)
• InChIKey: FZAMYUBQJAJIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-({[(propan-2-yloxy)carbonyl]amino}amino)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{[(isopropoxycarbonyl)amino]amino}ethanone
• Synonyms: 2-chloro-1-({[(propan-2-yloxy)carbonyl]amino}amino)ethan-1-one

Database IDs

• MDL Number: MFCD13196180
• PubChem SID: 164319749
• PubChem CID: 45792430

CALCULATED PROPERTIES

• Acid pKa: 7.667564
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.30767408
• LogD (pH = 7.4): 0.14862807
• Log P: 0.31028023
• Molar Refractivity: 42.876 cm^3
• Polarizability: 16.933903 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 0.102

Product Information

• Purity: 95%