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기본 정보
- CAS
221352-49-4- 표준 SMILES
CC(C)(C)OC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O- InChIKey
ADTXMICUZGOWDF-OLZOCXBDSA-N- 분자식
- C16H21NO4
- 평균 분자량
- 291.34 g/mol
- 단동위원소 질량
- 291.14705815
이름 및 식별자
- 우선 이름
- (2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
- IUPAC
- (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
- 현지명
- (2S,5R)-BOC-5-페닐-피롤리딘-2-카르복실산
- 영어명
- (2S,5R)-BOC-5-PHENYL-PYRROLIDINE-2-CARBOXYLIC ACID
- 분자식
- C16H21NO4
- 분자량
- 291.34
이름 및 동의어
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid(2S,5R)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acidRefChem:399031971-008-8221352-49-4(2S,5R)-1-(tert-butoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acidBoc-(2S,5R)-5-phenyl-pyrrolidine-2-carboxylic acidBoc-(2S,5R)-5-Phenylpyrrolidine-2-carboxylic acidMFCD01321008(2S,5R)-BOC-5-PHENYL-PYRROLIDINE-2-CARBOXYLIC ACID(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid(2S,5R)-1-(tert-Butoxycarbonyl)-5-phenylpyrrolidine-2-carboxylicacid
이름 더 보기
(2S,5R)-BOC-5-페닐-피롤리딘-2-카르복실산RARECHEM EM WB 0185Boc-(2S,5R)-5-phenylpyrrolidine-2-carboxylic acid≥ 98% (HPLC)(2S,5R)-N-tert-Butoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid1,2-Pyrrolidinedicarboxylic acid, 5-phenyl-, 1-(1,1-dimethylethyl) ester, (2S,5R)-
N-Boc-5-(R)-phenyl-(S)-prolineSCHEMBL859599(2S,5R)-1-BOC-5-phenylpyrrolidine-2-carboxylic acidDTXSID50373170ADTXMICUZGOWDF-OLZOCXBDSA-Nracemic N-Boc-cis-5-phenylprolineBoc-5-(R)-phenyl-(2S)-proline(2S,5R)-1-tert-butoxycarbonyl-5-phenyl-pyrrolidine-2-carboxylic acid
데이터베이스 식별자
- CAS
221352-49-4- PubChem CID
- 2755972
- DTXSID
DTXSID50373170- EC Number
- 971-008-8
물성
구조 계산 물성보충 중
- XLogP
- 2.8
- 극성 표면적
- 66.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 396
물리화학적 성질
- 끓는 점
- 441.5 · 441.5±45.0 °C(Predicted)
- 밀도
- 1.196 · 1.196±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 산도 계수 (pKa)
- 3.9 · 3.90±0.40(Predicted)
- 물리적 상태
- 고체
- 색상
- 하얀색
- InChI
- InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-12(9-10-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
- InChIKey
- ADTXMICUZGOWDF-OLZOCXBDSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)[C@@H](C2=CC=CC=C2)CC[C@H]1C(O)=O
화학적 성질
White solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
안전 데이터
- HS 번호
- 29339900
- 위험 등급
- IRRITANT
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