1-(Pyridin-3-yl)piperazine

HCID 437234CAS 67980-77-2

Substructure search Find similar structures

Basic information

Standard SMILES: c1cncc(N2CCNCC2)c1
InChIKey: DNDJHEWLYGJJCY-UHFFFAOYSA-N
Molecular formula: C9H13N3
Average molar mass: 163.22 g/mol
Monoisotopic mass: 163.11094742

Names & identifiers

Preferred name: 1-(Pyridin-3-yl)piperazine
IUPAC: 1-pyridin-3-ylpiperazine
English name: 1-(3-Pyridinyl)piperazine
Molecular formula: C9H13N3
Molecular weight: 163.22

Names & synonyms

1-(pyridin-3-yl)piperazineRefChem:428558674-794-867980-77-21-Pyridin-3-yl-piperazine1-(3-pyridinyl)piperazine1-pyridin-3-ylpiperazine1-(3-pyridyl)piperazineMFCD06409182PIPERAZINE, 1-(3-PYRIDINYL)-3-pyridylpiperazine67980-77-2(free base)

Show more names

CHEMBRDG-BB 40042111-pyridin-3-ylpiperazine 2HBr4-[(Diethylamino)methyl]-4-piperidinol1-pyridin-3-ylpiperazine(SALTDATA: 2HBr)

BUTTPARK 82\08-043-piperazinylpyridine1-pyrid-3-ylpiperazine3-piperazin-4-ylpyridineN-(3-Pyridyl)piperazine1-(pyrid-3-yl)piperazine1-pyridin-3-yl piperazineSCHEMBL5109

Database identifiers

CAS: 67980-77-2
PubChem CID: 437234
DTXSID: DTXSID00331321
ChEMBL: CHEMBL1180399
EC Number: 674-794-8
Nikkaji: J931.352D

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 28.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 132

Physicochemical properties

Melting point: 48 · 48-52°C
Boiling point: 314.4 · 314.4±22.0 °C(Predicted)
Density: 1.081 · 1.081±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: powder
pka: 8.7 · 8.70±0.10(Predicted)
Appearance: 52 °C · Off-white to light yellow 52°C Liquid
InChI: 1S/C9H13N3/c1-2-9(8-11-3-1)12-6-4-10-5-7-12/h1-3,8,10H,4-7H2
InChIKey: DNDJHEWLYGJJCY-UHFFFAOYSA-N
SMILES: N1(C2=CN=CC=C2)CCNCC1
UNSPSC Code: 12352005 · 12352005
Symbol(GHS): 7 · GHS07,GHS08,GHS02
Signal word: Danger
Hazard statements: 302 · H302-H315-H319-H371-H372-H351-H335-H225
Precautionary statements: 501 · P501-P260-P270-P202-P240-P210-P233-P201-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P308+P311-P362+P364-P303+P361+P353-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P403+P235-P405
target organs: Respiratory system
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: WGK 3
Signal word: Danger
Symbol(GHS): GHS07,GHS08,GHS02
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H371-H372-H351-H335-H225
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P501-P260-P270-P202-P240-P210-P233-P201-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P308+P311-P362+P364-P303+P361+P353-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P403+P235-P405