3-피페리딘탄소니트릴

Piperidine-3-carbonitrile

HCID 420926CAS 7492-88-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: N#CC1CCCNC1
InChIKey: ZGNXATVKGIJQGC-UHFFFAOYSA-N
분자식: C6H10N2
평균 분자량: 110.16 g/mol
단동위원소 질량: 110.08439833

이름 및 식별자

우선 이름: Piperidine-3-carbonitrile
IUPAC: piperidine-3-carbonitrile
현지명: 3-피페리딘탄소니트릴
영어명: 3-PIPERIDINECARBONITRILE
분자식: C6H10N2
분자량: 110.16

이름 및 동의어

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

이름 더 보기

3-피페리딘탄소니트릴3-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0
극성 표면적: 35.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 111

물리화학적 성질

끓는 점: 107.5 °C · 107.5 °C(Press: 12 Torr)
밀도: 0.98 · 0.98±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: 액체
산도 계수 (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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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%)

안전 데이터

wgk: WGK 3
ridadr: UN3276
HS 번호: 2933399990
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3-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.