메틸N-벤질-3-피롤리딘카르복실레이트

Methyl 1-benzylpyrrolidine-3-carboxylate

HCID 4610751CAS 17012-21-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)C1CCN(Cc2ccccc2)C1
InChIKey: GDWFCUOFVSNTTG-UHFFFAOYSA-N
분자식: C13H17NO2
평균 분자량: 219.28 g/mol
단동위원소 질량: 219.12592879

이름 및 식별자

우선 이름: Methyl 1-benzylpyrrolidine-3-carboxylate
IUPAC: methyl 1-benzylpyrrolidine-3-carboxylate
현지명: 메틸N-벤질-3-피롤리딘카르복실레이트
영어명: METHYL N-BENZYL-3-PYRROLIDINECARBOXYLATE
분자식: C13H17NO2
분자량: 219.28

이름 및 동의어

Methyl 1-benzylpyrrolidine-3-carboxylateRefChem:812688850-372-017012-21-4Methyl N-Benzyl-3-pyrrolidinecarboxylatemethyl 1-benzyl-3-pyrrolidinecarboxylateMFCD040386781-Benzyl-pyrrolidine-3-carboxylic acid methyl ester126344-02-3METHYL 1-BENZYLLPYRROLIDINE-3-CARBOXYLATEMETHYL N-BENZYLPYRROLIDINE-3-CARBOXYLATEMethyl1-benzylpyrrolidine-3-carboxylate

이름 더 보기

메틸N-벤질-3-피롤리딘카르복실레이트Methyl 1-benzyllpyrrolidi...MethylN-benzylpyrrolidine-3-carboxylate,97%Methyl 1-benzylpyrrolidine-3-carboxylate 97%Methyl N-benzylpyrrolidine-3-carboxylate, 97%Methyl 1-(phenylmethyl)-3-pyrrolidinecarboxylate

3-PYRROLIDINECARBOXYLIC ACID, 1-(PHENYLMETHYL)-, METHYL ESTER1-benzylpyrrolidine-3-carboxylic acid methyl esterSCHEMBL1717074GDWFCUOFVSNTTG-UHFFFAOYSA-NCS-D0750N-benzyl-3-carbomethoxy pyrrolidineAKOS005215916AC-1710

데이터베이스 식별자

CAS: 17012-21-4
PubChem CID: 4610751
EC Number: 850-372-0
Nikkaji: J46.450C

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 16
형식 전하: 0
복잡도: 236

물리화학적 성질

끓는 점: 98 ℃/0.2mm · 98℃/0.2mm
밀도: 1.08 · 1.08
굴절률: 1.5211 · 1.5211
저장 조건: 2 · 2-8°C
물리적 상태: 투명한 액체
산도 계수 (pKa): 8.34 · 8.34±0.40(Predicted)
색상: Colorless to Light orange to Yellow
수용성: 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

GHS Classification · 5건

Warning

H315 (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 exposure; Respiratory 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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

HS 번호: 2933998090

화학 및 산업

응용 분야

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

상·하류 제품 정보

상류 원료

하류 제품

Methyl 1-Boc-3-pyrrolidinecarboxylate 1-벤질피롤리딘-3-일-메탄올 2-(1-벤질-피롤리딘-3-일)-프로판-2-OL tert-Butyl 5-methoxy-2-oxospiro[indoline-3,3-pyrrolidine]-1-carboxylate 1-아자비시클로[2.2.1]헵탄-4-카르복실산

공급사50 곳

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海策嵘生物科技有限公司[email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

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