(2,3-dimethylcyclohexyl)urea

• ChemBase ID: 234647
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C(=O)(NC1C(C(CCC1)C)C)N
• Canonical SMILES: CC1C(CCCC1C)NC(=O)N
• InChI: InChI=1S/C9H18N2O/c1-6-4-3-5-8(7(6)2)11-9(10)12/h6-8H,3-5H2,1-2H3,(H3,10,11,12)
• InChIKey: WVDAOVXMPOTUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dimethylcyclohexyl)urea
• IUPAC Traditional name: 2,3-dimethylcyclohexylurea
• Synonyms: N-(2,3-dimethylcyclohexyl)urea

Database IDs

• MDL Number: MFCD06335205
• PubChem SID: 164290557
• PubChem CID: 5006748

CALCULATED PROPERTIES

• Acid pKa: 15.766708
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3111045
• LogD (pH = 7.4): 1.3111047
• Log P: 1.3111047
• Molar Refractivity: 48.0737 cm^3
• Polarizability: 18.923563 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%