1-(2-chloroacetyl)-3-methylurea

• ChemBase ID: 231535
• Molecular Formular: C4H7ClN2O2
• Molecular Mass: 150.56358
• Monoisotopic Mass: 150.01960515
• SMILES: N(C(=O)NC)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)NC
• InChI: InChI=1S/C4H7ClN2O2/c1-6-4(9)7-3(8)2-5/h2H2,1H3,(H2,6,7,8,9)
• InChIKey: HZVMNAXEPPKXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4791-22-4
• MDL Number: MFCD03970018
• PubChem SID: 164287445
• PubChem CID: 2402156

CALCULATED PROPERTIES

• Acid pKa: 10.499167
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.61421
• LogD (pH = 7.4): -0.61454725
• Log P: -0.61420566
• Molar Refractivity: 32.3584 cm^3
• Polarizability: 12.553936 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): -0.015

Product Information

• Purity: 95%