1-[1-(2H5)phenylcyclohexyl]piperidine

• ChemBase ID: 156417
• Molecular Formular: C17H25N
• Molecular Mass: 243.3871
• Monoisotopic Mass: 243.19869981
• SMILES: c1ccc(cc1)C1(CCCCC1)N1CCCCC1
• Canonical SMILES: C1CCC(CC1)(N1CCCCC1)c1ccccc1
• InChI: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
• InChIKey: JTJMJGYZQZDUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(^2H₅)phenylcyclohexyl]piperidine
• IUPAC Traditional name: 1-[1-(^2H₅)phenylcyclohexyl]piperidine
• Synonyms: 1-(1-(Phenyl-d5)-cyclohexyl)piperidine solution; PCP-d5 solution; Phencyclidine-d5 solution; 1-(1-(苯基-d5)-环己基)哌啶 溶液; PCP-d5 溶液; 苯环利定-d5 溶液

Database IDs

• CAS Number: 60124-86-9
• EC Number: 200-659-6
• MDL Number: MFCD00243078
• PubChem SID: 24882030; 162250555; 24882031
• PubChem CID: 12461184

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.996464
• LogD (pH = 7.4): 1.4359076
• Log P: 4.488048
• Molar Refractivity: 77.6465 cm^3
• Polarizability: 30.750978 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Flash Point: 11 °C; 48.2 °F; 51.8 °F; 9 °C
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 16-36/37-45; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370; H225-H301-H311-H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Concentration: 1 mg/mL in methanol; 100 μg/mL in methanol
• Grade: drug standard
• Isotopic Purity: 98 atom % D
• Empirical Formula (Hill Notation): C17D5H20N