Isothiocyanobenzyl EDTA
Grundinformationen
- CAS
105394-74-9- Standard-SMILES
O=C(O)CN(CC(=O)O)CC(Cc1ccc(N=C=S)cc1)N(CC(=O)O)CC(=O)O- InChIKey
VHMWJVAFPCGUTJ-UHFFFAOYSA-N- Summenformel
- C18H21N3O8S
- Durchschnittliche Molmasse
- 439,4 g/mol
- Monoisotopische Masse
- 439,10493581
Namen und Bezeichner
- Bevorzugter Name
- Isothiocyanobenzyl EDTA
- IUPAC
- 2-[[2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
- Englischer Name
- 1-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N',N'-tetraacetic acid
- Summenformel
- C18H21N3O8S
- Molmasse
- 439.44
Namen und Synonyme
105394-74-91-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N',N'-tetraacetic acidIsothiocyanobenzyl EDTADTXSID101313819RefChem:792373DTXCID901441690635-166-92-[[2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid1-(4-Isothiocyanatobenzyl)ethylenediamine-n,n,n,n-tetraaceticacidSCHEMBL17431172,2',2'',2'''-{[3-(4-Isothiocyanatophenyl)propane-1,2-diyl]dinitrilo}tetraacetic acid1-(p-isothiocyanatobenzyl)ethylenediaminetetraacetic acid
Weitere Namen anzeigen
ISOTHIOCYANATOBENZYL-EDTATetraac.acidIsothiocyanobenzyl-EdtaISOTHIOCYANOBENZYL-EDTA(ITCBE)1-(4-Isothiocyanatobenzyl)ethylenediamine1-(4-isothiocyanatobenzyl)ethylenedia-mine-tetraac. acid1-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N',N'-tetraacetic acid ~90% (HPLC)Glycine, N,N'-[1-[(4-isothiocyanatophenyl)methyl]-1,2-ethanediyl]bis[N-(carboxymethyl)-
1-(p-isothiocyanatobenzyl) ethylenediaminetetra acetic acid1-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N',N'-tetraacetic acid, ~90% (HPLC)
Datenbank-Bezeichner
- CAS
105394-74-9- PubChem CID
- 5159032
- DTXSID
DTXSID101313819- EC Number
- 635-166-9
- Nikkaji
- J584.380D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -2,5
- Polarare Oberfläche (TPSA)
- 200 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 12
- Frei drehbare Bindungen
- 14
- Schwere Atome
- 30
- Formalladung
- 0
- Komplexität
- 642
Physikochemische Eigenschaften
- Siedepunkt
- 765.3 · 765.3±60.0 °C(Predicted)
- Dichte
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- pka
- 1.78 · 1.78±0.10(Predicted)
- BRN
- 8363400 · 8363400
- InChI
- 1S/C18H21N3O8S/c22-15(23)7-20(8-16(24)25)6-14(21(9-17(26)27)10-18(28)29)5-12-1-3-13(4-2-12)19-11-30/h1-4,14H,5-10H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
- InChIKey
- VHMWJVAFPCGUTJ-UHFFFAOYSA-N
- SMILES
- OC(=O)CN(CC(Cc1ccc(cc1)N=C=S)N(CC(O)=O)CC(O)=O)CC(O)=O
Sicherheit und Regulatorisches
GHS-Klassifizierung
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 39 reports by companies from 2 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.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Sicherheitsdaten
- F
- 10
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anbieter8 Anbieter
北京炎礼生物科技有限公司18600731423 · [email protected]
Young Lively PharminBlock Co.,Ltd18600731423 · [email protected]
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
台州川旭医药科技有限公司[email protected] · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
常州市宣明医药科技有限公司15995069468 15995069468 · [email protected]
北京索美科医药科技有限公司13464564313 · [email protected]
泰兴市海川生物科技有限公司19353112242 · [email protected]
Zugehörige Reaktionen
2
Notizen zur Verbindung
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