Coomassie Brilliant Blue R

HCID 61365CAS 6104-59-2

基本情報

標準SMILES: CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3)cc2)cc1.[Na+]
InChIKey: NKLPQNGYXWVELD-UHFFFAOYSA-M
分子式: C45H44N3NaO7S2
平均分子量: 826 g/mol
単同位体質量: 825.25183703

名称と識別子

優先名称: Coomassie Brilliant Blue R
IUPAC: sodium 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate

名称と別名

6104-59-2Brilliant Blue RCOOMASSIE BRILLIANT BLUE RC.I. Acid Blue 83TKL1K0PT9AEriosin Brilliant Cyanine 6BCoomassie blue R 250EINECS 228-060-5DTXSID80910613COOMASSIE BRILLIANT BLUE R [MI]Benzenemethanaminium, N-(4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1)Benzenemethanaminium, N-(4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-3-sulfo-, hydroxide, inner salt, monosodium salt

名称をさらに表示

Benzenemethanaminium, N-(4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-3-sulfo-, inner salt, monosodium saltBenzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, hydroxide, inner salt, monosodium saltBenzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, monosodium saltHydrogen (4-(4-(p-ethoxyanilino)-4'-(ethyl(m-sulphonatobenzyl)amino)benzhydrylene)cyclohexa-2,5-dien-1-ylidene)(ethyl)(m-sulphonatobenzyl)ammonium, monosodium saltHydrogen [4-[4-(p-ethoxyanilino)-4'-[ethyl(m-sulphonatobenzyl)amino]benzhydrylene]cyclohexa-2,5-dien-1-ylidene](ethyl)(m-sulphonatobenzyl)ammonium, monosodium saltBenzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1)RefChem:578669DTXCID801339658

データベース識別子

CAS: 6104-59-2
PubChem CID: 61365
DTXSID: DTXSID80910613
ChEMBL: CHEMBL4279842
UNII: TKL1K0PT9A
EC Number: 228-060-5

物性

構造計算による物性

極性表面積: 159 Å²
水素結合供与体数: 1
水素結合受容体数: 9
回転可能結合数: 13
重原子数: 58
形式電荷: 0
複雑度: 1,500

実験および物理化学的性質

Chemical ClassesDyes -> Di- and Triaryl Dyes

Physical DescriptionBlue crystals; [MSDSonline]

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 53.8% (28 of 52) of all reports.

Warning

H302 (15.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, hydroxide, inner salt, monosodium salt

Coomassie Brilliant Blue R: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin, eye, and respiratory tract irritant; [MSDSonline]

Hazard Classes and CategoriesEye Irrit. 2 (23.1%)

化学と産業

用途と製造

UsesLaboratory reagent; [MSDSonline]

General Manufacturing InformationBenzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1): ACTIVE