(cyclohexylmethyl)urea

• ChemBase ID: 272802
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: C(=O)(NCC1CCCCC1)N
• Canonical SMILES: NC(=O)NCC1CCCCC1
• InChI: InChI=1S/C8H16N2O/c9-8(11)10-6-7-4-2-1-3-5-7/h7H,1-6H2,(H3,9,10,11)
• InChIKey: DZLLYADKCHLBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohexylmethyl)urea
• IUPAC Traditional name: cyclohexylmethylurea
• Synonyms: (cyclohexylmethyl)urea

Database IDs

• MDL Number: MFCD00086788
• PubChem SID: 164328712
• PubChem CID: 231498

CALCULATED PROPERTIES

• Acid pKa: 15.813239
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.97412544
• LogD (pH = 7.4): 0.97412544
• Log P: 0.97412544
• Molar Refractivity: 43.7843 cm^3
• Polarizability: 17.085375 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.346

Product Information

• Purity: 95%