3-amino-1-cyclopentylurea

• ChemBase ID: 265299
• Molecular Formular: C6H13N3O
• Molecular Mass: 143.18692
• Monoisotopic Mass: 143.10586205
• SMILES: C(=O)(NC1CCCC1)NN
• Canonical SMILES: NNC(=O)NC1CCCC1
• InChI: InChI=1S/C6H13N3O/c7-9-6(10)8-5-3-1-2-4-5/h5H,1-4,7H2,(H2,8,9,10)
• InChIKey: BUQMXMDRGBXRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-cyclopentylurea
• IUPAC Traditional name: 3-amino-1-cyclopentylurea
• Synonyms: 3-amino-1-cyclopentylurea

Database IDs

• MDL Number: MFCD11212736
• PubChem SID: 164321209
• PubChem CID: 43164032

CALCULATED PROPERTIES

• Acid pKa: 13.068915
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.083575025
• LogD (pH = 7.4): -0.08195328
• Log P: -0.08193162
• Molar Refractivity: 38.9366 cm^3
• Polarizability: 14.848423 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -0.652

Product Information

• Purity: 95%