6-(Piperazin-1-yl)pyridine-3-carbonitrile

HCID 2737184CAS 149554-29-0

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1ccc(N2CCNCC2)nc1
InChIKey: ZYNPMKJQFWNFMI-UHFFFAOYSA-N
Molecular formula: C10H12N4
Average molar mass: 188.23 g/mol
Monoisotopic mass: 188.10619638

Names & identifiers

Preferred name: 6-(Piperazin-1-yl)pyridine-3-carbonitrile
IUPAC: 6-piperazin-1-ylpyridine-3-carbonitrile
English name: 6-Piperazinonicotinonitrile
Molecular formula: C10H12N4
Molecular weight: 188.23

Names & synonyms

149554-29-06-(Piperazin-1-Yl)Pyridine-3-CarbonitrileDTXSID10371899RefChem:306917DTXCID60322932673-113-16-(piperazin-1-yl)nicotinonitrile6-Piperazinonicotinonitrile6-piperazin-1-ylpyridine-3-carbonitrile6-piperazin-1-yl-nicotinonitrileMFCD008330243-Pyridinecarbonitrile, 6-(1-piperazinyl)-

Show more names

BUTTPARK 37\12-476-(Piperazin-1-yl)6-PIERAZINONICOTINONITRILE6-Piperazinonicotinonitrile ,98%6-(1-Piperazinyl)nicotinonitrile6-Piperazinonicotinonitrile, tech2-(Piperazin-1-yl)-5-pyridinecarbo2-(1-PIPERAZINO)PYRIDINE-5-CARBONITRILE

Maybridge3_0074382-(piperazin-1-yl)-5-pyridinecarbonitrile6-(Piperazino)pyridine-3-carbonitrileSCHEMBL231983N-(5-cyano-2-pyridyl)piperazineGS0789AKOS000149236D72681

Database identifiers

CAS: 149554-29-0
PubChem CID: 2737184
DTXSID: DTXSID10371899
EC Number: 673-113-1

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 52 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 131 °C · 131 °C
Boiling point: 403.2 · 403.2±40.0 °C(Predicted)
Density: 1.22 · 1.22±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Solid
pka: 8.47 · 8.47±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C10H12N4/c11-7-9-1-2-10(13-8-9)14-5-3-12-4-6-14/h1-2,8,12H,3-6H2
InChIKey: ZYNPMKJQFWNFMI-UHFFFAOYSA-N
SMILES: C1=NC(N2CCNCC2)=CC=C1C#N
CAS DataBase Reference: 149554 · 149554-29-0(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 301 · H301-H312-H315-H319-H332-H335
Precautionary statements: 233 · P233-P261-P280-P301+P310-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P403+P233
Hazard Codes: Xi,T
Risk Statements: 20 · 20/21/22-36/37/38-25
Safety Statements: 26 · 26-36/37/39-45-24/25-23
RIDADR: 3439 · 3439
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
ridadr: 3439
hs_code: 29339900
risk_code: 20/21/22-36/37/38-25
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_code: Xi,T
safety_code: 26-36/37/39-45-24/25-23
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H301-H312-H315-H319-H332-H335
Precautionary statements: P233-P261-P280-P301+P310-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P403+P233

Chemistry & industry

Applications

Uses6-Piperazinonicotinonitrile acts as a reagent in the synthesis and molecular docking studies of piperazine-derived constrained inhibitors of DPP-IV for treatment of type 2 Diabetes.