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

• ChemBase ID: 234790
• Molecular Formular: C8H15ClN2O3
• Molecular Mass: 222.6693
• Monoisotopic Mass: 222.07712003
• SMILES: N(C(=O)NCCCOCC)C(=O)CCl
• Canonical SMILES: CCOCCCNC(=O)NC(=O)CCl
• InChI: InChI=1S/C8H15ClN2O3/c1-2-14-5-3-4-10-8(13)11-7(12)6-9/h2-6H2,1H3,(H2,10,11,12,13)
• InChIKey: XXFMKPUOUZFNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-3-(3-ethoxypropyl)urea
• IUPAC Traditional name: 1-(2-chloroacetyl)-3-(3-ethoxypropyl)urea
• Synonyms: 2-chloro-N-{[(3-ethoxypropyl)amino]carbonyl}acetamide

Database IDs

• MDL Number: MFCD06342740
• PubChem SID: 164290700
• PubChem CID: 2080946

CALCULATED PROPERTIES

• Acid pKa: 10.492982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24441786
• LogD (pH = 7.4): -0.24475995
• Log P: -0.2444135
• Molar Refractivity: 53.0159 cm^3
• Polarizability: 20.554182 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%