Piperidine-3-carbonitrile (HCID 420926)

名称と識別子

優先名称: Piperidine-3-carbonitrile
IUPAC: piperidine-3-carbonitrile
英語名: 3-PIPERIDINECARBONITRILE
分子式: C6H10N2
分子量: 110.16

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 0
極性表面積: 35.8 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 111

物理化学的性質

沸点: 107.5 °C · 107.5 °C(Press: 12 Torr)
比重(密度): 0.98 · 0.98±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: Liquid
酸解離定数(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

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

安全データ

wgk: WGK 3
ridadr: UN3276
hs_code: 2933399990
hazard_class: 6.1
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用3-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.