Piperidine-3-carbonitrile

HCID 420926CAS 7492-88-8

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Grundinformationen

Standard-SMILES: N#CC1CCCNC1
InChIKey: ZGNXATVKGIJQGC-UHFFFAOYSA-N
Summenformel: C6H10N2
Durchschnittliche Molmasse: 110,16 g/mol
Monoisotopische Masse: 110,08439833

Namen und Bezeichner

Bevorzugter Name: Piperidine-3-carbonitrile
IUPAC: piperidine-3-carbonitrile
Englischer Name: 3-PIPERIDINECARBONITRILE
Summenformel: C6H10N2
Molmasse: 110.16

Namen und Synonyme

Piperidine-3-carbonitrile3-PIPERIDINECARBONITRILERefChem:863582814-245-33-cyanopiperidine7492-88-8MFCD013210913-Cyanopiperidine CF3COOHPiperidine-3-carbonitrile 95%SCHEMBL1019673SCHEMBL2037860SCHEMBL2040738

Weitere Namen anzeigen

3-Cyanopyrrolidine3-Cyano-piperidine hydroc...piperidine-3-carbonitrile(SALTDATA: FREE)3-Piperidinecarbonitrile Trifluoroacetic Acid Salt

SCHEMBL2045364(RS)-piperidine-3-carbonitrileDTXSID10329537ZGNXATVKGIJQGC-UHFFFAOYSA-N(+/-)-piperidine-3-carbonitrile3-piperidinecarbonitrile, AldrichCPRAKOS005146132AB09048

Datenbank-Bezeichner

CAS: 7492-88-8
PubChem CID: 420926
DTXSID: DTXSID10329537
EC Number: 814-245-3
Nikkaji: J1.756.664D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 35,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 111

Physikochemische Eigenschaften

Siedepunkt: 107.5 °C · 107.5 °C(Press: 12 Torr)
Dichte: 0.98 · 0.98±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: Liquid
pka: 8.37 · 8.37±0.10(Predicted)
InChI: 1S/C6H10N2/c7-4-6-2-1-3-8-5-6/h6,8H,1-3,5H2
InChIKey: ZGNXATVKGIJQGC-UHFFFAOYSA-N
SMILES: N#CC1CCCNC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；Acute Tox. 4 (50%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: WGK 3
ridadr: UN3276
hs_code: 2933399990
hazard_class: 6.1
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Cyanopiperidine is an intermediate used to prepare pyrazolopyrimidine janus kinase inhibitors useful in the treatment of JAK-associated diseases. It is also used in the synthesis of triazines and related compds. as antiviral agents for treating HCV infection and HCV-assocd. disorders.