아제티딘-1,2-디카르복실산1-TERT-부틸에스테르

1-[(Tert-butoxy)carbonyl]azetidine-2-carboxylic acid

HCID 3623886

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 159749-28-7
표준 SMILES: CC(C)(C)OC(=O)N1CCC1C(=O)O
InChIKey: JWJVSDZKYYXDDN-UHFFFAOYSA-N
분자식: C9H15NO4
평균 분자량: 201.22 g/mol
단동위원소 질량: 201.10010796

이름 및 식별자

우선 이름: 1-[(Tert-butoxy)carbonyl]azetidine-2-carboxylic acid
IUPAC: 1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
현지명: 아제티딘-1,2-디카르복실산1-TERT-부틸에스테르
영어명: Azetidine-1,2-dicarboxylic acid 1-tert-butyl ester
분자식: C9H15NO4
분자량: 201.22

이름 및 동의어

1-[(tert-butoxy)carbonyl]azetidine-2-carboxylic acid1-((tert-butoxy)carbonyl)azetidine-2-carboxylic acidRefChem:419114816-638-5159749-28-71-(tert-Butoxycarbonyl)azetidine-2-carboxylic acidAzetidine-1,2-dicarboxylic acid 1-tert-butyl esterN-Boc-Azetidine-2-carboxylic acid1-BOC-AZETIDINE-2-CARBOXYLIC ACIDMFCD018617561-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic Acid1-N-BOC-AZETIDINE-2-CARBOXYLIC ACID

이름 더 보기

아제티딘-1,2-디카르복실산1-TERT-부틸에스테르Boc-DL-Aze-OH1-Boc-L-azetidine-2-carboxylic acidN-Boc-RS-2-Azetidinecarboxylic acid1-Boc-Azetidine-2-carboxylic acid - [A8173]Azetidine-1,2-Carboxylic acid 1-tert-butyl ester

1-tert-butoxycarbonylazetidine-2-carboxylic acidPB142421-(tert-Butoxycarbonyl)azetidine-2-carboxylicacidBOC-AZETIDINE-2-CARBOXYLIC ACIDboc-l-azetidine-2-carboxylic acid(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acidAzetidine-1,21,2-AZETIDINEDICARBOXYLIC ACID, 1-(1,1-DIMETHYLETHYL) ESTER

데이터베이스 식별자

CAS: 159749-28-7
PubChem CID: 3623886
DTXSID: DTXSID50394401
EC Number: 816-638-5

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 256

물리화학적 성질

끓는 점: 321 · 321.0±35.0 °C(Predicted)
밀도: 1.246 · 1.246±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 4.01 · 4.01±0.20(Predicted)
물리적 상태: 고체
색상: 옅은 노랑
InChI: InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)
InChIKey: JWJVSDZKYYXDDN-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC1C(O)=O

화학적 성질

White powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

안전 데이터

wgk: 3
ridadr: UN3077
HS 번호: 29339900
risk_code: 36/37/38-50
hazard_code: Xi,N
safety_code: 26-36-61-24/25

화학 및 산업

응용 분야 · 1건

개요Azetidine-1,2-dicarboxylic acid 1-tert-butyl ester (ADCBT) is a pyrrolidinyl nicotinic acetylcholine receptor agonist. ADCBT has been shown to have affinity values for neuronal nicotinic acetylcholine receptors that are significantly higher than those of nicotine. It has been shown to be regioselective in the sense that it binds preferentially to the alpha4beta2 subtype of the nicotinic acetylcholine receptor, which is present in both peripheral and central neurons. It also has a high affinity for the acetylcholine binding site at the neuromuscular junction. ADCBT has been shown to have analgesic effects in animal studies.