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

• ChemBase ID: 234489
• Molecular Formular: C7H13ClN2O3
• Molecular Mass: 208.64272
• Monoisotopic Mass: 208.06146997
• SMILES: N(C(=O)NCCCOC)C(=O)CCl
• Canonical SMILES: COCCCNC(=O)NC(=O)CCl
• InChI: InChI=1S/C7H13ClN2O3/c1-13-4-2-3-9-7(12)10-6(11)5-8/h2-5H2,1H3,(H2,9,10,11,12)
• InChIKey: NMFXKRKXCIOBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05273567
• PubChem SID: 164290399
• PubChem CID: 2110813

CALCULATED PROPERTIES

• Acid pKa: 10.492931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6012258
• LogD (pH = 7.4): -0.6015679
• Log P: -0.60122144
• Molar Refractivity: 48.2673 cm^3
• Polarizability: 18.741354 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.448

Product Information

• Purity: 95%