(2-methylcyclohexyl)urea

• ChemBase ID: 234648
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: C(=O)(NC1C(C)CCCC1)N
• Canonical SMILES: NC(=O)NC1CCCCC1C
• InChI: InChI=1S/C8H16N2O/c1-6-4-2-3-5-7(6)10-8(9)11/h6-7H,2-5H2,1H3,(H3,9,10,11)
• InChIKey: GDWADZHNEJCBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylcyclohexyl)urea
• IUPAC Traditional name: 2-methylcyclohexylurea
• Synonyms: N-(2-methylcyclohexyl)urea

Database IDs

• MDL Number: MFCD06335204
• PubChem SID: 164290558
• PubChem CID: 3345444

CALCULATED PROPERTIES

• Acid pKa: 15.718637
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0240854
• LogD (pH = 7.4): 1.0240855
• Log P: 1.0240855
• Molar Refractivity: 43.5251 cm^3
• Polarizability: 17.085375 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.246

Product Information

• Purity: 95%