에틸4-피페리딘카복실레이트

에틸4-피페리딘카복실레이트 · ETHYL PIPERIDINE-4-CARBOXYLATE · ETHYL ISONIPECOTATE · Ethyl isonipcotinate · 4-Carbethoxypiperidine · 4-piperidinecarboxylate · PIPERIDINE-4-CARBOXYLIC ACID ETHYL ESTER · H-Nip-OEt

https://huagongshe.com/ko/chemical/70770

식별자 및 물리적 특성

CAS No.	1126-09-6
분자식	C8H15NO2
평균 분자량	157.21 g/mol
단동위원소 질량	157.11027872 g/mol
SMILES	CCOC(=O)C1CCNCC1
InChIKey	RUJPPJYDHHAEEK-UHFFFAOYSA-N
PubChem CID	70770
ChEMBL	CHEMBL2251608
EC No.	214-416-7
DTXSID	DTXSID90150109
현지명	에틸4-피페리딘카복실레이트

화학 및 물리적 성질

XLogP	0.5
극성 표면적	38.3
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	3
무거운 원자 수	11
형식 전하	0
복잡도	130
SpringerMaterials Properties	Dielectric constant
끓는 점	204 °C(lit.)
밀도	1.02 g/mL at 25 °C(lit.)
증기압	39.4Pa at 25℃
굴절률	n20/D 1.459(lit.)
인화점	176 °F
저장 조건	Keep in dark place,Inert atmosphere,Room temperature
물리적 상태	액체
pKa(산도 계수)	9.83±0.10(Predicted)
색상	투명한 무색~약간 갈색
용해도	혼용 가능
BRN	118419
InChI	InChI=1S/C8H15NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h7,9H,2-6H2,1H3
InChIKey	RUJPPJYDHHAEEK-UHFFFAOYSA-N
SMILES	N1CCC(C(OCC)=O)CC1
LogP(분배 계수)	1.15
NIST	Ethyl piperidine-4-carboxylate(1126-09-6)

화학적 성질

clear colorless to slightly brown liquid

안전 및 규제

GHS 분류	WarningH315 (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 22 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Status: Active Update: 19-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19718Ethyl 4-piperidinecarboxylate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Skin Irrit. 2 (100%)
수질 위해 등급(WGK)	3
운송 번호(UN)	UN2735
관세 코드	29333999
위험 문구(R)	34-36/37/38
위험 표시	C,Xi
안전 문구(S)	23-24/25-36-26
위험 참고 사항	Irritant

용도

Reactant for synthesis of:• ;SMN protein modulators1• ;β-aryl and β-amino-substituted aliphatic esters by rhodium catalyzed tandem double bond migration/conjugate addition2• ;Nitroethylenediamines by nucleophilic ring opening of nitroimidazolidinone3• ;RhoA inhibitors for cardiovascular disease therapy4• ;Saccharin derived Mannich bases as antimicrobials and antioxidants5Reactant for one-pot reductive amination and Suzuki-Miyaura cross coupling of formyl aryl and heteroaryl MIDA boronates6