Basic information
- Standard SMILES
c1cnc(N2CCNCC2)nc1- InChIKey
MRBFGEHILMYPTF-UHFFFAOYSA-N- Molecular formula
- C8H12N4
- Average molar mass
- 164.21 g/mol
- Monoisotopic mass
- 164.10619638
Overview
1-(2-Pyrimidyl)piperazine is a N-arylpiperazine.
Names & identifiers
- Preferred name
- 1-(2-Pyrimidinyl)piperazine
- IUPAC
- 2-piperazin-1-ylpyrimidine
- English name
- 2-(1-Piperazinyl)pyrimidine
- Molecular formula
- C8H12N4
- Molecular weight
- 164.21
Names & synonyms
20980-22-72-(Piperazin-1-yl)pyrimidine1-(2-Pyrimidinyl)piperazinePyrimidine, 2-(1-piperazinyl)-1-pyrimidinylpiperazineH3B5B38F56DTXSID00864967MJ-13653RefChem:422655DTXCID80208042244-135-52-(1-Piperazinyl)pyrimidine
Show more names
n-(2-pyrimidinyl)piperazinePMPRZmj13653GOSO-003BUSPIRON?AAKOS BBS-00003690TIMTEC-BB SBB003913
1-(2-Pyrimidyl)piperazine2-piperazin-1-ylpyrimidineBuspirone EP Impurity A2-Piperazino-pyrimidineMFCD000407422-piperazin-1-yl-pyrimidine1-PPpyrimidinylpiperazine
Database identifiers
- CAS
125523-53-7、20980-22-7- PubChem CID
- 88747
- DTXSID
DTXSID00864967- ChEMBL
CHEMBL724- ChEBI
CHEBI:166562- UNII
- H3B5B38F56
- EC Number
- 244-135-5
- Nikkaji
- J22.906G
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 127
Experimental & physicochemical properties
LogP0.49
Dissociation Constants8.9
Physicochemical properties
- Melting point
- 32 · 32-34°C
- Boiling point
- 277 °C · 277 °C (lit.)
- Density
- 1.158 g/mL · 1.158 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.587(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Liquid After Melting
- pka
- 8.68 · 8.68±0.10(Predicted)
- color
- Clear yellow
- Water Solubility
- almost transparency
- Sensitive
- Hygroscopic
- BRN
- 151178 · 151178
- InChI
- 1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2
- InChIKey
- MRBFGEHILMYPTF-UHFFFAOYSA-N
- SMILES
- C1CN(CCN1)c2ncccn2
- CAS DataBase Reference
- 20980 · 20980-22-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 B5B38F56 · H3B5B38F56
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 305 · P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-24/25
- WGK Germany
- 3 · 3
- RTECS
- 9702000 · UV9702000
- TSCA
- Yes
- HazardClass
- 8 · 8
- HS Code
- 29335990 · 29335990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (31.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 20-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/18266
Hazard Classes and CategoriesSkin Corr. 1B (31.3%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- Yes
- rtecs
- UV9702000
- hs_code
- 29335990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- hazard_class
- 8
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/Metabolites2-(1-piperazinyl)pyrimidine has known human metabolites that include 2-(Piperazin-1-yl)pyrimidin-5-ol.
MeSH Pharmacological Classification
Drugs that bind to but do not activate alpha-adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists. Adrenergic alpha-antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma.
Agents that alleviate ANXIETY, tension, and ANXIETY DISORDERS, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions. ADRENERGIC BETA-ANTAGONISTS are commonly used in the symptomatic treatment of anxiety but are not included here.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
Uses2-(1-Piperazinyl)pyrimidine (Buspirone EP Impurity A) is the major metabolite of Tandospirone (T006430).
UsesThe major metabolite of Tandospirone.
General Description1-(2-Pyrimidyl)piperazine is a piperazine-based derivative. It is a metabolite of buspirone.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Additional notes
DefinitionChEBI: 1-(2-Pyrimidyl)piperazine is a N-arylpiperazine.
Related reactions
306 records
Linked notes
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