1-(2-chloroacetyl)-3-(2-methoxyethyl)urea

• ChemBase ID: 232428
• Molecular Formular: C6H11ClN2O3
• Molecular Mass: 194.61614
• Monoisotopic Mass: 194.0458199
• SMILES: N(C(=O)NCCOC)C(=O)CCl
• Canonical SMILES: COCCNC(=O)NC(=O)CCl
• InChI: InChI=1S/C6H11ClN2O3/c1-12-3-2-8-6(11)9-5(10)4-7/h2-4H2,1H3,(H2,8,9,10,11)
• InChIKey: YJKDCEPMECUOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-3-(2-methoxyethyl)urea
• IUPAC Traditional name: 1-(2-chloroacetyl)-3-(2-methoxyethyl)urea
• Synonyms: 1-(2-Chloro-acetyl)-3-(2-methoxy-ethyl)-urea

Database IDs

• MDL Number: MFCD04613015
• PubChem SID: 164288338
• PubChem CID: 2461706

CALCULATED PROPERTIES

• Acid pKa: 10.489216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.66118556
• LogD (pH = 7.4): -0.6615307
• Log P: -0.6611812
• Molar Refractivity: 43.4019 cm^3
• Polarizability: 16.933893 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 105°C
• Hydrophobicity(logP): 0.164

Product Information

• Purity: 95%