1-Benzylpiperazine
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Basic information
- CAS
2759-28-6- Standard SMILES
c1ccc(CN2CCNCC2)cc1- InChIKey
IQXXEPZFOOTTBA-UHFFFAOYSA-N- Molecular formula
- C11H16N2
- Average molar mass
- 176.26 g/mol
- Monoisotopic mass
- 176.13134851
Overview
1-benzylpiperazine is a tertiary amino compound that is piperazine substituted by a benzyl group at position 1. It is a serotonergic agonist used as a recreational drug. It has a role as a psychotropic drug, a xenobiotic, a serotonergic agonist and an environmental contaminant.
Names & identifiers
- Preferred name
- 1-Benzylpiperazine
- IUPAC
- 1-benzylpiperazine
- English name
- 1-Benzylpiperazine
- Molecular formula
- C11H16N2
- Molecular weight
- 176.26
Names & synonyms
1-BenzylpiperazineBenzylpiperazine2759-28-6N-benzylpiperazine4-BenzylpiperazinePiperazine, 1-(phenylmethyl)-3UG152ZU0ENSC-40889J149.807JDTXSID0022197CHEBI:83537BZP cpd
Show more names
N-BenzylN-(PHENYLMETHYL)PIPERAZINEN-BenylpiperazineTIMTEC-BB SBB007534N-benzyl piperizine1-BENZYL-4-PIPERAZINE
RefChem:907515Egyt-2760DTXCID902197220-423-61-(phenylmethyl)piperazine860027-50-5Piperazine, 1-benzyl-1-Benzyl-piperazine
Database identifiers
- CAS
2759-28-6- PubChem CID
- 75994
- DTXSID
DTXSID0022197- ChEMBL
CHEMBL113600- ChEBI
CHEBI:83537- UNII
- 3UG152ZU0E
- EC Number
- 220-423-6
- Nikkaji
- J149.807J
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 15.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 135
Experimental & physicochemical properties
Drugs
DEA NFLIS-Drug Category -> Piperazines (Stimulant)
DEA Schedule I Controlled Substance -> Stimulants
Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds
Human DrugsPharmaceuticals
Collision Cross Section138.8 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated]
Physicochemical properties
- Melting point
- 17 · 17-20 °C
- Boiling point
- 143 · 143-146/12mm
- Density
- 1.014 g/mL · 1.014 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.547(lit.)
- Flash point
- 230 °F · >230 °F
- pka
- 9.25 · 9.25±0.10(Predicted)
- InChI
- 1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
- InChIKey
- IQXXEPZFOOTTBA-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
DEA schedule I controlled substance
Status: Active Update: 24-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18709
Piperazine, 1-(phenylmethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- F
- 9
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3267 8/PG 2
- hs_code
- 29335995
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45
Chemistry & industry
Uses & manufacturing
Use ClassificationPharmaceuticals
General Manufacturing InformationPiperazine, 1-(phenylmethyl)-: ACTIVE
Applications
Uses1-Benzylpiperazine was used to study the inhibition of various acetylcholinesterases by 7-ethyl-10-[4-(1-piperidino)-1-piperidino]carbonyloxycamptothecin and related compounds.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
Related reactions
716 records
Compound notes
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