CAS 76855-69-1 Azetidon (HCID 10935078)

기본 정보

CAS: 76855-69-1
표준 SMILES: CC(=O)O[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIKey: GWHDKFODLYVMQG-UBHAPETDSA-N
분자식: C13H25NO4Si
평균 분자량: 287.43 g/mol
단동위원소 질량: 287.15528481

이름 및 식별자

우선 이름: Azetidon
IUPAC: [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
현지명: (3R(1'R,4R))-(+)-4-아세톡시-3-(1-(T-뷰틸다이메틸실릴옥시)ETH)-2- 아제티디논
영어명: (3S,4R)-4-Acetoxy-3-[(R)-1-(tert-butyldimethylsilyloxy)ethyl]azetidin-2-one
분자식: C13H25NO4Si
분자량: 287.43

이름 및 동의어

Azetidon76855-69-1UNII-75874VBV1X75874VBV1XEC 408-050-92-Azetidinone, 4-(acetyloxy)-3-((1R)-1-(((1,1-dimethylethyl)dimethylsilyl)oxy)ethyl)-, (3R,4R)-RefChem:116081(2R,3R)-3-((R)-1-((TERT-BUTYLDIMETHYLSILYL)OXY)ETHYL)-4-OXOAZETIDIN-2-YL ACETATE(3R,4R)-4-Acetoxy-3-[(R)-1-(tert-butyldimethylsilyloxy)ethyl]-2-azetidinoneMFCD00077636(3R,4R)-4-ACETOXY-3-[(R)-1-(TERT-BUTYLDIMETHYLSILYLOXY)ETHYL]AZETIDIN-2-ONE[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate

이름 더 보기

(3R(1'R,4R))-(+)-4-아세톡시-3-(1-(T-뷰틸다이메틸실릴옥시)ETH)-2-아제티디논(3R(1'R,4R))-(+)-4-아세톡시-3-(1-(T-뷰틸다이메틸실릴옥시)ETH)-2-아제티디논((3R(...4-AA4-ACETOXYAZETIDIN-2-ONE(3R,4R)-4-ACETOXY-3-[(R)-(T-BUTYLDIMETHYLSILYLOXY)ETHYL]-2-AZETIDINONE(2R,3R)-3-((R)-1-(tert-butyldimethylsiloxy)ethyl)-4-oxoazetidin-2-yl acetate4-AOSA(3R<4AA(AOSA)AOSA (4-AA)

물성

구조 계산 물성

극성 표면적: 64.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 19
형식 전하: 0
복잡도: 375

물리화학적 성질

녹는점: 107 · 107-109 °C(lit.)
끓는 점: 358.3 · 358.3±27.0 °C(Predicted)
밀도: 1.03 · 1.03±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: almost transparency in Methanol
물리적 상태: powder to crystal
산도 계수 (pKa): 12.86 · 12.86±0.60(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C13H25NO4Si/c1-8(18-19(6,7)13(3,4)5)10-11(16)14-12(10)17-9(2)15/h8,10,12H,1-7H3,(H,14,16)/t8-,10+,12-/m1/s1
InChIKey: GWHDKFODLYVMQG-UBHAPETDSA-N
SMILES: N1[C@H](OC(C)=O)[C@@H]([C@H](O[Si](C(C)(C)C)(C)C)C)C1=O

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/12861

Hazard Classes and Categories · 4건

Skin Sens. 1 (100%)

Eye irritation - category 2

Eye Irrit. 2

안전 데이터

wgk: 2
ridadr: UN 3077 9/PG 3
HS 번호: 29337900
risk_code: 36-43-51/53
hazard_code: Xi,N
safety_code: 24-26-37-61
포장분류: III
위험 등급: 9
Hazard Classifications: Aquatic Chronic 2Eye Irrit. 2Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도(3S,4R)-4-Acetoxy-3-[(R)-1-(tert-butyldimethylsilyloxy)ethyl]azetidin-2-one is an acetoxyazetidinone derivative used as an intermediate in the preparation of carbapenem antibiotics.

상·하류 제품 정보

상류 원료

화합물 노트

불러오는 중…

(3R(1'R,4R))-(+)-4-아세톡시-3-(1-(T-뷰틸다이메틸실릴옥시)ETH)-2- 아제티디논