CAS 55579-01-6 1-[(Pyridin-2-yl)methyl]piperazine (HCID 808714)

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Basic information

CAS: 55579-01-6
Standard SMILES: c1ccc(CN2CCNCC2)nc1
InChIKey: NATRYEXANYVWAW-UHFFFAOYSA-N
Molecular formula: C10H15N3
Average molar mass: 177.25 g/mol
Monoisotopic mass: 177.12659748

Names & identifiers

Preferred name: 1-[(Pyridin-2-yl)methyl]piperazine
IUPAC: 1-(pyridin-2-ylmethyl)piperazine
English name: 1-PYRIDIN-2-YLMETHYL-PIPERAZINE
Molecular formula: C10H15N3
Molecular weight: 177.25

Names & synonyms

1-[(pyridin-2-yl)methyl]piperazine1-((pyridin-2-yl)methyl)piperazineRefChem:418896671-473-455579-01-61-(pyridin-2-ylmethyl)piperazine1-[(2-Pyridyl)methyl]piperazine1-Pyridin-2-ylmethyl-piperazine(2-Pyridylmethyl)piperazine1-(2-pyridylmethyl)piperazineMFCD018625511-(pyridin-2-yl-methyl)-piperazine

Show more names

AKOS B004020BUTTPARK 36\08-66CHEMBRDG-BB 4101647ART-CHEM-BB B004020RARECHEM AH CK 0190TIMTEC-BB SBB003771

1-((2-Pyridyl)methyl)piperazineF2158-0091PIPERAZINE, 1-(2-PYRIDINYLMETHYL)-2-pyridylmethyl piperazineOprea1_154966Oprea1_366166SCHEMBL209471SCHEMBL1366172

Database identifiers

CAS: 55579-01-6
PubChem CID: 808714
DTXSID: DTXSID60355604
ChEMBL: CHEMBL1621936
EC Number: 671-473-4

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 28.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 143

Physicochemical properties

Boiling point: 91 · 91-93°C 0,4mm
Density: 1.073 · 1.073±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: liquid
pka: 9 · 9.00±0.10(Predicted)
color: Colourless to pale yellow
InChI: InChI=1S/C10H15N3/c1-2-4-12-10(3-1)9-13-7-5-11-6-8-13/h1-4,11H,5-9H2
InChIKey: NATRYEXANYVWAW-UHFFFAOYSA-N
SMILES: N1(CC2=NC=CC=C2)CCNCC1
CAS DataBase Reference: 55579 · 55579-01-6(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P312-P322-P330-P363-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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
hs_code: 2933599590
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H312-H332
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P312-P322-P330-P363-P501

Chemistry & industry

Applications

Uses1-(Pyridin-2-ylmethyl)piperazine is a useful intermediate for the preparation of benzylpiperazine and other piperidine derivatives used as antipsychotic agents and in the treatment of skin related diseases.