CAS 105394-74-9 Isothiocyanobenzyl EDTA (HCID 5159032)

基本情報

CAS: 105394-74-9
標準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
分子式: C18H21N3O8S
平均分子量: 439.4 g/mol
単同位体質量: 439.10493581

名称と識別子

優先名称: Isothiocyanobenzyl EDTA
IUPAC: 2-[[2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
現地名: イソチオシアノベンジル-EDTA
英語名: 1-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N',N'-tetraacetic acid
分子式: C18H21N3O8S
分子量: 439.44

名称と別名

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

名称をさらに表示

イソチオシアノベンジル-EDTAN,N′-[3-(4-イソチオシアナトフェニル)-1,2-プロパンジイル]ビス[N-(カルボキシメチル)グリシン][[1-(4-イソチオシアナトベンジル)エチレン]ビスニトリロ]四酢酸イソチオシアナトベンジルEDTAN,N,N′,N′-テトラキス(カルボキシメチル)-1-(4-イソチオシアノベンジル)エチレンジアミン2-({1-[ビス(カルボキシメチル)アミノ]-3-(4-イソチオシアナトフェニル)プロパン-2-イル}(カルボキシメチル)アミノ)酢酸1-(4-イソチオシアノベンジル)エチレンビス(ニトリロ)四酢酸ISOTHIOCYANATOBENZYL-EDTATetraac.acidIsothiocyanobenzyl-EdtaISOTHIOCYANOBENZYL-EDTA(ITCBE)1-(4-Isothiocyanatobenzyl)ethylenediamine

物性

構造計算による物性

XLogP: -2.5
極性表面積: 200 Å²
水素結合供与体数: 4
水素結合受容体数: 12
回転可能結合数: 14
重原子数: 30
形式電荷: 0
複雑度: 642

物理化学的性質

沸点: 765.3 · 765.3±60.0 °C(Predicted)
比重(密度): 1.43 · 1.43±0.1 g/cm3(Predicted)
貯蔵温度: 20 °C · −20°C
酸解離定数(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

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

F: 10
wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

サプライヤー8 社

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]

化合物ノート

読み込み中…

イソチオシアノベンジル-EDTA