1-(cyclohexylmethyl)piperazine

• ChemBase ID: 91285
• Molecular Formular: C11H22N2
• Molecular Mass: 182.30578
• Monoisotopic Mass: 182.17829871
• SMILES: N1(CC2CCCCC2)CCNCC1
• Canonical SMILES: C1CCC(CC1)CN1CCNCC1
• InChI: InChI=1S/C11H22N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h11-12H,1-10H2
• InChIKey: LRPGNFROBDUREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)piperazine
• IUPAC Traditional name: 1-(cyclohexylmethyl)piperazine
• Synonyms: 1-(Cyclohexylmethyl)piperazine 97%; 1-(cyclohexylmethyl)piperazine; 1-(Cyclohexylmethyl)piperazine; 1-环己甲基哌嗪

Database IDs

• CAS Number: 57184-23-3
• MDL Number: MFCD01075237
• PubChem SID: 24880306; 162077989
• PubChem CID: 2735885

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.6423533
• LogD (pH = 7.4): -0.7104081
• Log P: 1.7685244
• Molar Refractivity: 56.4885 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Boiling Point: 230-231 °C(lit.); 98-100°C
• Flash Point: 188.6 °F; 87 °C
• Density: 0.938 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4950(lit.)
• Hydrophobicity(logP): 2.412

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H22N2

DETAILS

Sigma Aldrich - 566535

Packaging
1 g in glass bottle