Basic information
- CAS
111373-03-6- Standard SMILES
N#Cc1ccccc1N1CCNCC1- InChIKey
FRICBZWJFIRJOB-UHFFFAOYSA-N- Molecular formula
- C11H13N3
- Average molar mass
- 187.24 g/mol
- Monoisotopic mass
- 187.11094742
Names & identifiers
- Preferred name
- N-(2-Cyanophenyl)piperazine
- IUPAC
- 2-piperazin-1-ylbenzonitrile
- English name
- 1-(2-Cyanophenyl)piperazine
- Molecular formula
- C11H13N3
- Molecular weight
- 187.24
Names & synonyms
1-(2-Cyanophenyl)piperazine111373-03-62-(1-piperazinyl)benzonitrileBenzonitrile, 2-(1-piperazinyl)-2-Piperazinobenzonitrilen-(2-cyanophenyl)piperazine2-piperazinylbenzenecarbonitrileLYK8UDP7Q42-Piperazin-1-ylbenzenecarbonitrileDTXSID20370994RefChem:825295DTXCID10322028
Show more names
RARECHEM AH CK 0076Cyanophenyl)piperazinCyanophenylpiperazine1-(2-CYANPHENYL)-PIPERAZINE2-(1-Piperazino)benzonitrile1-(2-Benzonitrile)piperazine2-Piperazin-1-yl-benzonitrifle
626-613-92-(piperazin-1-yl)benzonitrile2-piperazin-1-ylbenzonitrile2-Piperazin-1-yl-benzonitrileMFCD000407931-(2-Cyanophenyl)-piperazineUNII-LYK8UDP7Q4SCHEMBL233169
Database identifiers
- CAS
111373-03-6- PubChem CID
- 2735875
- DTXSID
DTXSID20370994- ChEMBL
CHEMBL275943- UNII
- LYK8UDP7Q4
- EC Number
- 626-613-9
- Nikkaji
- J837.493G
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 39.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Melting point
- 113 · 113-115
- Boiling point
- 314 · 314-315 °C (lit.)
- Density
- 1.115 g/mL · 1.115 g/mL
- refractive index
- 20 · n20/D 1.5890(lit.)
- Flash point
- 118 °F · 118 °F
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 8.77 · 8.77±0.10(Predicted)
- form
- clear liquid
- color
- Colorless to Light orange to Yellow
- Specific Gravity
- 1.115 · 1.115
- Sensitive
- Moisture Sensitive
- BRN
- 785973 · 785973
- InChI
- 1S/C11H13N3/c12-9-10-3-1-2-4-11(10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
- InChIKey
- FRICBZWJFIRJOB-UHFFFAOYSA-N
- SMILES
- N#Cc1ccccc1N2CCNCC2
- CAS DataBase Reference
- 111373 · 111373-03-6(CAS DataBase Reference)
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
H226 (87.2%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P337+P317, P362+P364, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (87.2%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- hs_code
- 2933599590
- risk_code
- 10-36
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 16-24/25-36
- hazard_class
- 8
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H226-H319
Chemistry & industry
Applications
Uses1-(2-cyanophenyl)piperazine is used in the synthesis of melanocortin subtype-4 receptor (MC4R) agonists. MC4R is located in the hypothalamus and helps to regulate metabolism, feeding and reproductive behavior. Agonists to these receptors have shown to decrease feeding behaviors.
Upstream & downstream products
Upstream raw materials
Related reactions
115 records
Compound notes
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