3-ethyl-1-[(1r,4r)-4-hydroxycyclohexyl]urea

• ChemBase ID: 51208
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N(C(=O)N[C@@H]1CC[C@H](CC1)O)CC
• Canonical SMILES: CCNC(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C9H18N2O2/c1-2-10-9(13)11-7-3-5-8(12)6-4-7/h7-8,12H,2-6H2,1H3,(H2,10,11,13)/t7-,8-
• InChIKey: BDIMVNHBVCPOFN-ZKCHVHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• IUPAC Traditional name: 3-ethyl-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• Synonyms: 1-Ethyl-3-((1R,4R)-4-hydroxycyclohexyl)urea

Database IDs

• MDL Number: MFCD09836380
• PubChem SID: 162055971
• PubChem CID: 16640768

CALCULATED PROPERTIES

• Acid pKa: 14.980195
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.14712194
• LogD (pH = 7.4): -0.14712179
• Log P: -0.14712177
• Molar Refractivity: 50.3683 cm^3
• Polarizability: 19.568089 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%