(4-hydroxycyclohexyl)urea

• ChemBase ID: 267394
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: C(=O)(NC1CCC(CC1)O)N
• Canonical SMILES: OC1CCC(CC1)NC(=O)N
• InChI: InChI=1S/C7H14N2O2/c8-7(11)9-5-1-3-6(10)4-2-5/h5-6,10H,1-4H2,(H3,8,9,11)
• InChIKey: XHGQUXWDFBTLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-hydroxycyclohexyl)urea
• IUPAC Traditional name: 4-hydroxycyclohexylurea
• Synonyms: (4-hydroxycyclohexyl)urea

Database IDs

• MDL Number: MFCD12179633
• PubChem SID: 164323304
• PubChem CID: 20351992

CALCULATED PROPERTIES

• Acid pKa: 15.011712
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.7276059
• LogD (pH = 7.4): -0.7276058
• Log P: -0.7276058
• Molar Refractivity: 40.723 cm^3
• Polarizability: 15.90828 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.36

Product Information

• Purity: 95%