3',6'-ビス(ジエチルアミノ)スピロ[イソベンゾフラン-1(3H),9'-[9H]キサンテン]-3-オン

Solvent Red 49

HCID 62357CAS 509-34-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2ccccc21
InChIKey: DZNJMLVCIZGWSC-UHFFFAOYSA-N
分子式: C28H30N2O3
平均分子量: 442.5 g/mol
単同位体質量: 442.22564282

名称と識別子

優先名称: Solvent Red 49
IUPAC: 3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
現地名: 3',6'-ビス(ジエチルアミノ)スピロ[イソベンゾフラン-1(3H),9'-[9H]キサンテン]-3-オン
英語名: Solvent Red 49
分子式: C28H30N2O3
分子量: 442.55

名称と別名

Rhodamine B baseSolvent Red 49509-34-2C.I. Solvent Red 49Rhodamine B lactoneLacquer Pink SRhodamine S lactoneEljon Magenta TonerWaxoline Rhodamine BWaxoline Rhodamine BSAizen Rhodamine B BaseRhodamine B Base Extra

名称をさらに表示

3',6'-ビス(ジエチルアミノ)スピロ[イソベンゾフラン-1(3H),9'-[9H]キサンテン]-3-オンC.I.ソルベントレッド49レオニンB3,6-ビス(ジエチルアミノ)スピロ[9H-キサンテン-9,1'(3'H)-イソベンゾフラン]-3'-オン9-(2-カルボキシフェニル)-3,6-ビス(ジエチルアミノ)-9-ヒドロキシ-9H-キサンテンラクトンローダミンBラクトンローダミンBベースソルベントレッド４９3’，6’-ビス（N，N-ジエチルアミノ）-3H-スピロ［イソベンゾフラン-1，9’-キサンテン］-3-オン3,6-ビス(ジエチルアミノ)スピロ[9H-キサンテン-9,1′(3′H)-イソベンゾフラン]-3′-オン3',6'-ビス(ジエチルアミノ)-3H-スピロ[2-ベンゾフラン-1,9'-キサンテン]-3-オン3′,6′-ビス(ジエチルアミノ)スピロ[イソベンゾフラン-1(3H),9′-[9H]キサンテン]-3-オンラクトニックソルベントレッド49標準品ローダミンB塩基Oil Pink BOil Red BNCI 45170.1CI 45170:1Basic Red 546SOLVENT RED BNElbasol Pink BVictosol Pink.

Rhodamine B Extra BaseRhodamine Base B ExtraDTXSID3041744KMK3588HIDRHODAMINE BASE BNSC-43944AIZEN SOT PINK 1Fluoran, 3',6'-bis(diethylamino)-

データベース識別子

CAS: 509-34-2
PubChem CID: 62357
DTXSID: DTXSID3041744
ChEMBL: CHEMBL3561678
UNII: KMK3588HID
EC Number: 208-096-8
Nikkaji: J34.966F

物性

構造計算による物性

XLogP: 5.8
極性表面積: 42 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 6
重原子数: 33
形式電荷: 0
複雑度: 655

実験および物理化学的性質

Collision Cross Section218.5 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3041744]

物理化学的性質

沸点: 553.14 °C · 553.14°C (rough estimate)
比重(密度): 1.1536 · 1.1536 (rough estimate)
蒸気圧: 0 Pa · 0Pa at 25℃
屈折率: 1.58 · 1.5800 (estimate)
貯蔵温度: room temp
溶解性: 1 mg/mL · ethanol: 1mg/mL
外見: 微結晶性粉末
酸解離定数(Pka): 5.8 · 5.80±0.20(Predicted)
色: ライラック
水溶解度: 4.83 g/L · 4.83g/L at 30℃
主な用途: 診断アッセイの製造血液学組織学
InChI: 1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3
InChIKey: CVAVMIODJQHEEH-UHFFFAOYSA-N
SMILES: CCN(CC)c1ccc2c(OC3=CC(\C=CC3=C2c4ccccc4C([O-])=O)=[N+](\CC)CC)c1
LogP: 3.649 at · 3.649 at 25℃
CAS データベース: 509 · 509-34-2(CAS DataBase Reference)
EPAの化学物質情報: 49 · C.I. Solvent Red 49 (509-34-2)

化学的性質

化学的特性LILAC FINE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.8% (11 of 397) of reports.

Danger

H302 (97%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 397 reports by companies from 22 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

Chemical: Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(diethylamino)-

Hazard Traits - Bioaccumulation; Environmental Persistence

Status: Active Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18971

Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(diethylamino)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(diethylamino)-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (97%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 32041300
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-36/37
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Household ProductsInformation on 2 consumer products that contain Solvent Red 49 in the following categories is provided:

General Manufacturing InformationSpiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(diethylamino)-: ACTIVE

応用分野

使用Rhodamine B base is a fluorescent biological staining dye. Rhodamine B base is also used as a laser dye, tunable around 610 nm with the fluorescence yield being temperature dependent. Dyes and metabolites, Environmental Testing

調製方法 · 1 件

純化方法Major impurities are partially dealkylated compounds not removed by recrystallisation. Purify the dye by chromatography, using ethyl acetate/isopropanol/ammonia (conc)(9:7:4, RF 0.75 on Kieselgel G). It has also been crystallised from a concentrated solution in MeOH by slow addition of dry diethyl ether; or from EtOH containing a drop of conc HCl by slow addition of ten volumes of dry diethyl ether. The solid is washed with ether and air dried. The dried material has also been extracted with *benzene to remove oil-soluble material prior to recrystallisation. Store it in the dark. [Beilstein 18 II 486, 18 III/IV 8246, 19/8 V 669.]

上流・下流製品情報

上流原料

下流製品

2-(4-ジエチルアミノ-2-ヒドロキシベンゾイル)安息香酸

サプライヤー50 社

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