기본 정보
- CAS
14152-97-7- 표준 SMILES
CC(=O)OC[C@H]1O[C@@H](N=C=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O- InChIKey
WOWNQYXIQWQJRJ-UXXRCYHCSA-N- 분자식
- C15H19NO9S
- 평균 분자량
- 389.4 g/mol
- 단동위원소 질량
- 389.07805236
이름 및 식별자
- 우선 이름
- 2,3,4,6-Tetra-O-acetylglucopyranosylisothiocyanate
- IUPAC
- [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
- 현지명
- 2,3,4,6-테트라-O-아세틸-β-D-글루코피란노질 이소티오시아네이트
- 영어명
- 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate
- 분자식
- C15H19NO9S
- 분자량
- 389.38
이름 및 동의어
14152-97-7GITCTAGIT2,3,4,6-Tetra-O-acetylglucopyranosylisothiocyanateDTXSID90931112RefChem:81271DTXCID4017763332,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanateMFCD00043085beta-D-Glucopyranosyl isothiocyanate, 2,3,4,6-tetraacetate(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-isothiocyanatotetrahydro-2H-pyran-3,4,5-triyl triacetate2,3,4,6-Tetra-O-acetyl-b-D-glucopyranosyl isothiocyanate
이름 더 보기
2,3,4,6-테트라-O-아세틸-β-D-글루코피란노질이소티오시아네이트2,3,4,6-테트라-O-아세틸-베타D-글루코피라노실 아이소티오시안산Dapagliflozin Impurity 732,3,4,6-Tetra-O-acetyl-β-D-g lucopyr2 3 4 6-TETRA-O-ACETYL-BETA-D-GLUCOPYRA&2,3,4,6-Tetra-O-acetyl-a-D-glucopyranosylTetra-O-acetyl-β-D-glucopyranosyl isothiocyanate2,3,4,6-tetra-O-acetyl-B-D-*glucopyranosyl isothi
[(2R,3R,4S,5R,6R)-3,4,5-triacetoxy-6-isothiocyanato-tetrahydropyran-2-yl]methyl acetate2,3,4,6-Tetra-O-acetyl-|A-D-glucopyranosyl isothiocyanateC15H19NO9S(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-isothiocyanatotetrahydro-2H-pyran-3,4,5-triyltriacetate2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate, for chiral derivatization, >=98.0% (HPLC)NSC 224452Pregabalin Impurity 153SCHEMBL1357029
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 159 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 616
물리화학적 성질
- 녹는점
- 114 · 114-116 °C(lit.)
- 끓는 점
- 469.7 · 469.7±45.0 °C(Predicted)
- 밀도
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- BRN
- 56699 · 56699
- InChI
- InChI=1/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)16-6-26/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15-/s3
- InChIKey
- WOWNQYXIQWQJRJ-UUAXUISXNA-N
- SMILES
- [C@@H]1(OC(=O)C)[C@@H](OC(=O)C)[C@@H](O[C@H](COC(=O)C)[C@H]1OC(=O)C)N=C=S |&1:0,5,10,12,18,r|
화학적 성질
White to off-white powder
안전 및 규제
GHS 분류
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (97.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 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%)；Skin Sens. 1 (97.6%)；Eye Irrit. 2 (100%)；Resp. Sens. 1 (100%)；STOT SE 3 (97.6%)
안전 데이터
- wgk
- 3
- ridadr
- 2810
- HS 번호
- 29329990
- risk_code
- 36/37/38-42
- hazard_code
- Xn
- safety_code
- 22-26-36-45
- F 고인화성물질
- 3-8-21
- Hazard Classifications
- Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
화학 및 산업
응용 분야
용도Chiral reagent for resolution of amino acid derivatives.
일반 설명2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl isothiocyanate is a chiral derivatization reagent which reacts mainly with enantiomeric amino acids.
상·하류 제품 정보
하류 제품
공급사100 곳
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
临沂锎源化学科技有限公司13188735557 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
广州朗欧生物科技有限公司15876533741 · [email protected]
广州市尧光科技有限公司13020159086 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
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