cyclopentylurea

• ChemBase ID: 231474
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C(=O)(NC1CCCC1)N
• Canonical SMILES: NC(=O)NC1CCCC1
• InChI: InChI=1S/C6H12N2O/c7-6(9)8-5-3-1-2-4-5/h5H,1-4H2,(H3,7,8,9)
• InChIKey: CBEYJGNJOCTQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentylurea
• IUPAC Traditional name: cyclopentylurea
• Synonyms: Cyclopentyl-urea

Database IDs

• CAS Number: 1194-06-5
• MDL Number: MFCD00019276
• PubChem SID: 164287384
• PubChem CID: 294526

CALCULATED PROPERTIES

• Acid pKa: 15.594701
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.214544
• LogD (pH = 7.4): 0.21454407
• Log P: 0.21454407
• Molar Refractivity: 34.4525 cm^3
• Polarizability: 13.415068 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 0.168

Product Information

• Purity: 95%