1-cyclohexanecarbonylpiperazine

• ChemBase ID: 142349
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: C1CCC(CC1)C(=O)N1CCNCC1
• Canonical SMILES: O=C(N1CCNCC1)C1CCCCC1
• InChI: InChI=1S/C11H20N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h10,12H,1-9H2
• InChIKey: ZSZROXCAFYZNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonylpiperazine
• IUPAC Traditional name: 1-cyclohexanecarbonylpiperazine
• Synonyms: 1-cyclohexanecarbonylpiperazine; Cyclohexyl-1-piperazinylmethanone; 1-(Cyclohexylcarbonyl)piperazine; 环己基-1-哌嗪基甲酮; 1-(环己基羰基)哌嗪

Database IDs

• CAS Number: 27561-62-2
• MDL Number: MFCD06798113
• PubChem SID: 162236579; 24883509
• PubChem CID: 3437502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2802448
• LogD (pH = 7.4): 0.43380687
• Log P: 0.99463767
• Molar Refractivity: 56.2169 cm^3
• Polarizability: 22.265976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-89 °C(lit.); 86 - 88°C
• Hydrophobicity(logP): 1.204

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H20N2O

DETAILS

Sigma Aldrich - 647128

Packaging
1, 5 g in glass bottle