기본 정보
- CAS
98737-29-2- 표준 SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1CO1- InChIKey
NVPOUMXZERMIJK-QWHCGFSZSA-N- 분자식
- C15H21NO3
- 평균 분자량
- 263.33 g/mol
- 단동위원소 질량
- 263.15214353
이름 및 식별자
- 우선 이름
- (2S,3S)-(-)-3-tert-Butoxycarbonylamino-1,2-epoxy-4-phenylbutane
- IUPAC
- tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
- 영어명
- (2S,3S)-1,2-Epoxy-3-(Boc-amino)-4-phenylbutane
- 분자식
- C15H21NO3
- 분자량
- 263.33
이름 및 동의어
(2S,3S)-1,2-Epoxy-3-(Boc-amino)-4-phenylbutanetert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamateEC 425-420-5(2S,3S)-(-)-3-tert-Butoxycarbonylamino-1,2-epoxy-4-phenylbutaneDTXSID801173325tert-Butyl (1S)-N-(1-((2S)-2-oxiranyl)-2-phenylethyl)carbamatetert-butyl (1S)-N-[1-((2S)-2-oxiranyl)-2-phenylethyl]carbamatetert-butyl N-((1S)-1-((2S)-oxiran-2-yl)-2-phenylethyl)carbamatetert-Butyl N-[(1S)-1-((2S)-Oxiran-2-yl)-2-phenylethyl]carbamateRefChem:398810DTXCID601604718425-420-5
이름 더 보기
(1-oxiranyl-2-phenylethyl)carbamic acid tert-butyl ester[1(S)-BENZYL-2(S),3-EPOXYPROPYL]-CARBAMIC ACID TERT-BUTYL ESTER3S)-1Boc-Epoxide(2S，3S)-BOC-ET-BUTYL [S-(R*TERT-BUTYL [S-(R3S)-3-Boc-amino-12S,3S BOC-EPOXIDE(1S,2S)-Boc epoxide
619-373-198737-29-2(2S,3S)-N-t-Boc-3-amino-1,2-epoxy-4-phenylbutane(2S,3S)-3-Boc-amino-1,2-epoxy-4-phenylbutane286019-82-7MFCD02258997tert-Butyl ((S)-1-((S)-oxiran-2-yl)-2-phenylethyl)carbamate(2S,3S)-(-)-3-(t-BOC-amino)-1,2-Epoxy-4-phenylbutane
데이터베이스 식별자
- CAS
98737-29-2- PubChem CID
- 9903372
- DTXSID
DTXSID801173325- UNII
- 68D4Q8UM6F
- EC Number
- 425-420-5、619-373-1
- Nikkaji
- J835.961J
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 50.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 305
물리화학적 성질
- 녹는점
- 125 · 125-127 °C(lit.)
- 끓는 점
- 398.8 · 398.8±25.0 °C(Predicted)
- 밀도
- 1.118 · 1.118±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- 용해도
- soluble in Chloroform, Dichloromethane, Ethyl Acetate, Methanol
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 12.19 · 12.19±0.46(Predicted)
- 색상
- 흰색에서 거의 흰색
- 수용성
- 물에 불용성. 클로로포름, 디클로로메탄 및 에틸아세테이트에 용해됩니다.
- InChI
- InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t12-,13+/m0/s1
- InChIKey
- NVPOUMXZERMIJK-QWHCGFSZSA-N
- SMILES
- C(OC(C)(C)C)(=O)N[C@H]([C@H]1CO1)CC1=CC=CC=C1
화학적 성질
Off-White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/3202
Hazard Classes and Categories
Aquatic Acute 1 (100%)
Aquatic Acute 1 (100%)
Hazardous to the aquatic environment (acute) - category 1
Aquatic Acute 1
안전 데이터
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- HS 번호
- 29242990
- risk_code
- 10-36/37/38-50/53
- hazard_code
- F,Xi,N
- safety_code
- 7/9-16-26-36/37/39-61-60
- 포장분류
- III
- 위험 등급
- 9
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Atazanavir intermediate. Enantiomer S
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