Isothiocyanobenzyl EDTA

HCID 5159032

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 105394-74-9
표준 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
분자식: C18H21N3O8S
평균 분자량: 439.4 g/mol
단동위원소 질량: 439.10493581

이름 및 식별자

우선 이름: Isothiocyanobenzyl EDTA
IUPAC: 2-[[2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
영어명: 1-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N',N'-tetraacetic acid
분자식: C18H21N3O8S
분자량: 439.44

이름 및 동의어

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

이름 더 보기

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)

데이터베이스 식별자

CAS: 105394-74-9
PubChem CID: 5159032
DTXSID: DTXSID101313819
EC Number: 635-166-9
Nikkaji: J584.380D

물성

구조 계산 물성

XLogP: -2.5
극성 표면적: 200 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 12
회전 가능 결합 수: 14
무거운 원자 수: 30
형식 전하: 0
복잡도: 642

물리화학적 성질

끓는 점: 765.3 · 765.3±60.0 °C(Predicted)
밀도: 1.43 · 1.43±0.1 g/cm3(Predicted)
저장 조건: 20 °C · −20°C
산도 계수 (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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

안전 데이터

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
F 고인화성물질: 10
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

공급사8 곳

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]

화합물 노트

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