(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
기본 정보
- CAS
13726-69-7- 표준 SMILES
CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O- InChIKey
BENKAPCDIOILGV-RQJHMYQMSA-N- 분자식
- C10H17NO5
- 평균 분자량
- 231.25 g/mol
이름 및 식별자
- 우선 이름
- (2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
- IUPAC
- (2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
- 영어명
- Boc-Hyp-OH
- 분자식
- C10H17NO5
- 분자량
- 231.25
이름 및 동의어
(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid(2S,4R)-4-hydroxy-1-((2-methylpropan-2-yl)oxycarbonyl)pyrrolidine-2-carboxylic acidRefChem:3989501-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate604-011-713726-69-7Boc-Hyp-OHBoc-L-hydroxyproline(2S,4R)-1-(tert-Butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acidN-Boc-trans-4-hydroxy-L-prolineboc-hydroxyproline(2S,4R)-1-[(Tert-Butoxy)Carbonyl]-4-Hydroxypyrrolidine-2-Carboxylic Acid
이름 더 보기
BOC-HYPBOC-L-HYP-OHN-BOC-L-HYDROXYPROLINE(2S,4R)-1-Boc-4-hydroxypyrrolidine-2-carboxylic AcidN-ter
boc-trans-hydroxy-l-proline(4r)-1-(tert-butoxycarbonyl)-4-hydroxy-l-prolineMFCD00053370Boc-trans-4-hydroxy-L-prolineRC99P5B8IG(4R)-1-Boc-4-hydroxy-L-prolinetrans-N-(tert-Butoxycarbonyl)-4-hydroxy-L-prolinetrans-1-t-butoxycarbonyl-4-hydroxy-L-proline
데이터베이스 식별자
- CAS
13726-69-7- PubChem CID
- 88804
- UNII
- RC99P5B8IG
- EC Number
- 604-011-7
- Nikkaji
- J725.643D
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 87.1 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 296
물리화학적 성질
- 녹는점
- 123 · 123-127 °C(lit.)
- 끓는 점
- 390.9 · 390.9±42.0 °C(Predicted)
- 밀도
- 1.312 · 1.312±0.06 g/cm3(Predicted)
- 굴절률
- -68 ° · -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
- 산도 계수 (pKa)
- 3.8 · 3.80±0.40(Predicted)
- 색상
- 흰색에서 황백색까지
- 수용성
- 물에 거의 녹지 않음
- BRN
- 4295484 · 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
- 2 S,4R)-1-tert-Butyl · (2S,4R)-1-tert-Butyl 4-hydroxy-1,2-pyrrolidinecarboxylate (13726-69-7)
화학적 성질
White powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 60% (6 of 10) of all reports.
Danger
H315 (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.
유해성 정보
Regulatory InformationStatus: Active Update: 20-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19196
Hazard Classes and CategoriesSkin Irrit. 2 (40%)
안전 데이터
- wgk
- 3
- HS 번호
- 2933 99 80
- safety_code
- 22-24/25
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Boc-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.
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