1-(2-chloroacetyl)-3-[3-(propan-2-yloxy)propyl]urea

• ChemBase ID: 234650
• Molecular Formular: C9H17ClN2O3
• Molecular Mass: 236.69588
• Monoisotopic Mass: 236.09277009
• SMILES: N(C(=O)NCCCOC(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)NCCCOC(C)C
• InChI: InChI=1S/C9H17ClN2O3/c1-7(2)15-5-3-4-11-9(14)12-8(13)6-10/h7H,3-6H2,1-2H3,(H2,11,12,13,14)
• InChIKey: UGSLNOYEXVSORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335719
• PubChem SID: 164290560
• PubChem CID: 2117478

CALCULATED PROPERTIES

• Acid pKa: 10.493017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17215717
• LogD (pH = 7.4): 0.1718151
• Log P: 0.17216153
• Molar Refractivity: 57.4347 cm^3
• Polarizability: 22.371353 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.286

Product Information

• Purity: 95%