메틸N-벤질-3-피롤리딘카르복실레이트

메틸N-벤질-3-피롤리딘카르복실레이트 · METHYL 1-BENZYLPYRROLIDINE-3-CARBOXYLATE · 1-BENZYL-PYRROLIDINE-3-CARBOXYLIC ACID METHYL ESTER · Methyl 1-benzyllpyrrolidi... · Methyl 1-benzyl-3-pyrrolidinecarboxylate · METHYL N-BENZYL-3-PYRROLIDINECARBOXYLATE · Methyl 1-benzyllpyrrolidine-3-carboxylate · MethylN-benzylpyrrolidine-3-carboxylate,97%

https://huagongshe.com/ko/chemical/4610751

식별자 및 물리적 특성

CAS No.	17012-21-4
분자식	C13H17NO2
평균 분자량	219.28 g/mol
단동위원소 질량	219.12592879 g/mol
SMILES	COC(=O)C1CCN(Cc2ccccc2)C1
InChIKey	GDWFCUOFVSNTTG-UHFFFAOYSA-N
PubChem CID	4610751
EC No.	850-372-0
현지명	메틸N-벤질-3-피롤리딘카르복실레이트

화학 및 물리적 성질

XLogP	1.7
극성 표면적	29.5
수소 결합 공여자 수	0
수소 결합 수용자 수	3
회전 가능 결합 수	4
무거운 원자 수	16
형식 전하	0
복잡도	236
끓는 점	98℃/0.2mm
밀도	1.08
굴절률	1.5211
저장 조건	2-8°C
물리적 상태	투명한 액체
pKa(산도 계수)	8.34±0.40(Predicted)
색상	Colorless to Light orange to Yellow
용해도	물에 난용성.(0.26 g/L) (25°C),
InChI	InChI=1S/C13H17NO2/c1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKey	GDWFCUOFVSNTTG-UHFFFAOYSA-N
SMILES	N1(CC2=CC=CC=C2)CCC(C(OC)=O)C1

안전 및 규제

GHS 분류	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard Classes and Categories	Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%)
관세 코드	2933998090

용도

It is used as pharmaceutical intermediate. Benzoylthiophenes are allosteric enhancers (AE) of agonist activity at the A1 adenosine receptor.