3-(2-chloroacetyl)-1-cyclopropylurea

• ChemBase ID: 236869
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: C(=O)(NC(=O)CCl)NC1CC1
• Canonical SMILES: ClCC(=O)NC(=O)NC1CC1
• InChI: InChI=1S/C6H9ClN2O2/c7-3-5(10)9-6(11)8-4-1-2-4/h4H,1-3H2,(H2,8,9,10,11)
• InChIKey: XWUSXXUJONYTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-cyclopropylurea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-cyclopropylurea
• Synonyms: 2-chloro-N-[(cyclopropylamino)carbonyl]acetamide

Database IDs

• MDL Number: MFCD06347921
• PubChem SID: 164292779
• PubChem CID: 2090935

CALCULATED PROPERTIES

• Acid pKa: 10.486528
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.14864556
• LogD (pH = 7.4): -0.14899278
• Log P: -0.14864114
• Molar Refractivity: 39.5696 cm^3
• Polarizability: 15.468713 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 0.339

Product Information

• Purity: 95%