4-benzylpiperidine

• ChemBase ID: 24827
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2
• InChIKey: ABGXADJDTPFFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylpiperidine
• IUPAC Traditional name: 4-benzylpiperidine
• Synonyms: alpha-(Piperidin-4-yl)toluene; 4-Benzylpiperidine; Phenyl(4-piperidyl)methane; 4-Benzylpiperidine; 苯基(4-哌啶基)甲烷; 4-苄基哌啶

Database IDs

• CAS Number: 31252-42-3
• EC Number: 250-535-0
• MDL Number: MFCD00006006
• Beilstein Number: 132339
• PubChem SID: 24848521; 160988134
• PubChem CID: 31738
• CHEMBL: 144129
• Chemspider ID: 29432
• Wikipedia Title: 4-Benzylpiperidine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7086869
• LogD (pH = 7.4): -0.251777
• Log P: 2.5228794
• Molar Refractivity: 56.08 cm^3
• Polarizability: 22.160185 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 6-7 °C(lit.); 6-7°C; 6-7°C
• Boiling Point: 278-279°C; 278-279°C; 279 °C(lit.)
• Flash Point: 112 °C; 147°C; 147°C(296°F); 233.6 °F
• Density: 0.997; 0.997 g/mL at 25 °C(lit.)
• Refractive Index: 1.5370; n20/D 1.537(lit.); n20/D 1.538

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: TM4728000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Gene Information: rat ... Htr2a(29595), Htr2c(25187)

Product Information

• Purity: ≥95% (GC); 98%; 99%
• Grade: technical
• Empirical Formula (Hill Notation): C12H17N

DETAILS

Sigma Aldrich - 142360

Packaging
25, 100 g in glass bottle
Application
Reactant for synthesis of:
• Antiproliferatives1
• GABA uptake inhibitors2
• Pyridines3
• Histamine H3 antagonists4
• Multipotent drugs with cholinergic and neuroprotective properties for the treatment of Alzheimers and neuronal vascular diseases5
• Antiserotoninergic, antiplatelet, hemorheologic, antiarrythmic and antioxidant molecules via nucleophilic substitution6

Sigma Aldrich - 13820

Application
Reactant for synthesis of:
• Antiproliferatives1
• GABA uptake inhibitors2
• Pyridines3
• Histamine H3 antagonists4
• Multipotent drugs with cholinergic and neuroprotective properties for the treatment of Alzheimers and neuronal vascular diseases5
• Antiserotoninergic, antiplatelet, hemorheologic, antiarrythmic and antioxidant molecules via nucleophilic substitution6