(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid · BOC-HYP-OH · BOC-HYP · TRANS-N-(TERT-BUTOXYCARBONYL)-4-HYDROXY-L-PROLINE · BOC-L-HYP-OH · N-BOC-L-HYDROXYPROLINE · BOC-TRANS-4-HYDROXY-L-PROLINE · (4R)-1-(tert-Butoxycarbonyl)-4-hydroxy-L-proline

https://huagongshe.com/ko/chemical/88804

(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid 분자 구조식

식별자 및 물리적 특성

CAS No.	13726-69-7
분자식	C10H17NO5
평균 분자량	231.25 g/mol
SMILES	CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIKey	BENKAPCDIOILGV-RQJHMYQMSA-N
PubChem CID	88804
EC No.	604-011-7

화학 및 물리적 성질

XLogP	0.3
극성 표면적	87.1
수소 결합 공여자 수	2
수소 결합 수용자 수	5
회전 가능 결합 수	3
무거운 원자 수	16
형식 전하	0
복잡도	296
녹는점	123-127 °C(lit.)
끓는 점	390.9±42.0 °C(Predicted)
밀도	1.312±0.06 g/cm3(Predicted)
굴절률	-68 ° (C=1, MeOH)
저장 조건	Keep in dark place,Sealed in dry,Room Temperature
용해도	Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
물리적 상태	가루
pKa(산도 계수)	3.80±0.40(Predicted)
색상	흰색에서 황백색까지
용해도	물에 거의 녹지 않음
BRN	4295484
주요 응용	펩타이드 합성
InChI	1S/C10H17NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7+/m1/s1
InChIKey	BENKAPCDIOILGV-RQJHMYQMSA-N
SMILES	CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(O)=O
EPA	(2S,4R)-1-tert-Butyl 4-hydroxy-1,2-pyrrolidinecarboxylate (13726-69-7)

화학적 성질

White powder

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 60% (6 of 10) of all reports.DangerH315 (40%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Status: Active Update: 20-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19196
Hazard Classes and Categories	Skin Irrit. 2 (40%)
수질 위해 등급(WGK)	3
관세 코드	2933 99 80
안전 문구(S)	22-24/25
위험 등급	IRRITANT
저장 분류	11 - Combustible Solids

용도

Boc-Hyp-OH is used in the preparation of hydroxyproline derivatives. It is an intermediate in the synthesis of Fosinopril-d5 Sodium Salt (F727803), the labeled analogue of Fosinopril Sodium Salt (F727800), a phosphinic acid containing angiotensin converting enzyme (ACE) inhibitor. Antihypertensive.