1-(2-chloropropanoyl)-3-methylurea

• ChemBase ID: 231834
• Molecular Formular: C5H9ClN2O2
• Molecular Mass: 164.59016
• Monoisotopic Mass: 164.03525522
• SMILES: N(C(=O)C(Cl)C)C(=O)NC
• Canonical SMILES: CNC(=O)NC(=O)C(Cl)C
• InChI: InChI=1S/C5H9ClN2O2/c1-3(6)4(9)8-5(10)7-2/h3H,1-2H3,(H2,7,8,9,10)
• InChIKey: NIZMPYRTHWZLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropropanoyl)-3-methylurea
• IUPAC Traditional name: 1-(2-chloropropanoyl)-3-methylurea
• Synonyms: 1-(2-Chloro-propionyl)-3-methyl-urea

Database IDs

• MDL Number: MFCD03982155
• PubChem SID: 164287744
• PubChem CID: 3613812

CALCULATED PROPERTIES

• Acid pKa: 10.468574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.045446053
• LogD (pH = 7.4): -0.045807913
• Log P: -0.045441438
• Molar Refractivity: 36.8523 cm^3
• Polarizability: 14.356205 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.514

Product Information

• Purity: 95%