3-amino-1-cyclohexylurea

• ChemBase ID: 230528
• Molecular Formular: C7H15N3O
• Molecular Mass: 157.2135
• Monoisotopic Mass: 157.12151212
• SMILES: C(=O)(NC1CCCCC1)NN
• Canonical SMILES: NNC(=O)NC1CCCCC1
• InChI: InChI=1S/C7H15N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h6H,1-5,8H2,(H2,9,10,11)
• InChIKey: VZVGVHNZWUQMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-cyclohexylurea
• IUPAC Traditional name: 4-cyclohexylsemicarbazide
• Synonyms: N-cyclohexylhydrazinecarboxamide

Database IDs

• CAS Number: 52662-76-7
• MDL Number: MFCD00885252
• PubChem SID: 164286438
• PubChem CID: 261879

CALCULATED PROPERTIES

• Acid pKa: 13.137973
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.36099368
• LogD (pH = 7.4): 0.36261553
• Log P: 0.36263704
• Molar Refractivity: 43.5376 cm^3
• Polarizability: 16.681295 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): -0.093

Product Information

• Purity: 95%