3-(2-chloroacetyl)-1-cyclopentylurea

• ChemBase ID: 231635
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: C(=O)(NC(=O)CCl)NC1CCCC1
• Canonical SMILES: ClCC(=O)NC(=O)NC1CCCC1
• InChI: InChI=1S/C8H13ClN2O2/c9-5-7(12)11-8(13)10-6-3-1-2-4-6/h6H,1-5H2,(H2,10,11,12,13)
• InChIKey: POCNULDGRRYBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03976171
• PubChem SID: 164287545
• PubChem CID: 2424053

CALCULATED PROPERTIES

• Acid pKa: 10.486746
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.74049175
• LogD (pH = 7.4): 0.7401447
• Log P: 0.74049616
• Molar Refractivity: 48.7716 cm^3
• Polarizability: 19.095144 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%