3-(3-chloropropanoyl)-1-cyclopentylurea

• ChemBase ID: 254377
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: C(=O)(NC(=O)CCCl)NC1CCCC1
• Canonical SMILES: ClCCC(=O)NC(=O)NC1CCCC1
• InChI: InChI=1S/C9H15ClN2O2/c10-6-5-8(13)12-9(14)11-7-3-1-2-4-7/h7H,1-6H2,(H2,11,12,13,14)
• InChIKey: PXFXZROLHLRANO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloropropanoyl)-1-cyclopentylurea
• IUPAC Traditional name: 3-(3-chloropropanoyl)-1-cyclopentylurea
• Synonyms: 3-chloro-N-[(cyclopentylamino)carbonyl]propanamide

Database IDs

• MDL Number: MFCD09802157
• PubChem SID: 164310287
• PubChem CID: 25497572

CALCULATED PROPERTIES

• Acid pKa: 11.131536
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.97750795
• LogD (pH = 7.4): 0.9774293
• Log P: 0.9775089
• Molar Refractivity: 53.471 cm^3
• Polarizability: 20.91285 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.436

Product Information

• Purity: 95%