2-ブチル-5-ニトロベンゾフラン-3-イル[4-[3-(ジブチルアミノ)プロポキシ]フェニル]メタノン

(2-Butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone

HCID 10209258

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 141645-23-0
標準SMILES: CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: YIYARJKYRBMMJG-UHFFFAOYSA-N
分子式: C30H40N2O5
平均分子量: 508.6 g/mol
単同位体質量: 508.29372238

名称と識別子

優先名称: (2-Butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone
IUPAC: (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone
現地名: 2-ブチル-5-ニトロベンゾフラン-3-イル[4-[3-(ジブチルアミノ)プロポキシ]フェニル]メタノン
英語名: (2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone
分子式: C30H40N2O5
分子量: 508.65

名称と別名

141645-23-0EC 444-800-1(2-Butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone(2-butyl-5-nitrobenzofuran-3-yl)[4-(3-dibutylaminopropoxy)phenyl]methanoneRefChem:395556444-800-1(2-butyl-5-nitrobenzofuran-3-yl)(4-(3-(dibutylamino)propoxy)phenyl)methanone(2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanoneMethanone, (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-MFCD18072491(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanonedibutyl({3-[4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenoxy]propyl})amine

名称をさらに表示

2-ブチル-5-ニトロベンゾフラン-3-イル[4-[3-(ジブチルアミノ)プロポキシ]フェニル]メタノンジブチル({3-[4-(2-ブチル-5-ニトロ-1-ベンゾフラン-3-カルボニル)フェノキシ]プロピル})アミンDronedarone Impurity DDronedaron Impurity D/ Dronadarone Nitro Impurity4-[(2-butyl-6-nitro-1-benzofuran-3-yl)carbonyl]phenol2-Butyl-3-(4-(3-dibutylaminopropoxy)benzoyl)-5-nitrobenzofuran2-Butyl-3-[4-(2-Dibutylaminopropoxy)benzoyl]-5-NitrobenzofuranMethanone, (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylami...2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylaMino)propoxy]phenyl]-(2-Butyl-5-nitro-3-benzofuran) [4- [3- (F butylamino) propoxy] phenyl] ketone

2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-nitrobenzofuran2-butyl-3-(4-[3-(dibutylamino)propoxy]benzoyl)-5-nitrobenzofuran2-Butyl-3-(4-[3-(dibutylamino)propoxy]benzoyl]-5-nitrobenzofuran(2-Butyl-5-nitrobenzofuran-3-yl)[4-[3-(dibutylamino)propoxy]phenyl]methanoneC30H40N2O5SCHEMBL283110SCHEMBL30140813DTXSID40436748

データベース識別子

CAS: 141645-23-0
PubChem CID: 10209258
DTXSID: DTXSID40436748
EC Number: 444-800-1
Nikkaji: J3.309.679H

物性

構造計算による物性

XLogP: 8.1
極性表面積: 88.5 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 16
重原子数: 37
形式電荷: 0
複雑度: 667

物理化学的性質

沸点: 638.1 · 638.1±55.0 °C(Predicted)
比重(密度): 1.109 · 1.109
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 9.43 · 9.43±0.50(Predicted)
InChIKey: YIYARJKYRBMMJG-UHFFFAOYSA-N
SMILES: C(C1C2=CC([N+]([O-])=O)=CC=C2OC=1CCCC)(C1=CC=C(OCCCN(CCCC)CCCC)C=C1)=O
CAS データベース: 141645 · 141645-23-0

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H226: Flammable liquid and vapor [Warning Flammable liquids]；H302: Harmful if swallowed [Warning Acute toxicity, oral]；H315: Causes skin irritation [Warning Skin corrosion/irritation]；H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]；H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P303+P361+P353, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403+P235, and P501 (click each P-code to see the statement)

Danger

危険有害性情報

Regulatory InformationStatus: Active Update: 22-11-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/5054

Hazard Classes and Categories · 3 件

Flam. Liq. 3 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (100%)；Eye Dam. 1 (100%)；STOT RE 2 (100%)；Aquatic Chronic 1 (100%)

Flammable liquid - category 3；Acute toxicity - category 4；Specific target organ toxicity (repeated exposure) - category 2；Skin irritation - category 2；Skin sensitisation - category 1；Hazardous to the aquatic environment (acute) - category 1；Hazardous to the aquatic environment (chronic) - category 1；Eye damage - category 1

Flam. Liq. 3；Acute Tox. 4 *；STOT RE 2 *；Skin Irrit. 2；Eye Dam. 1；Skin Sens. 1；Aquatic Acute 1；Aquatic Chronic 1

法規制情報

Regulatory InformationStatus: Active Update: 22-11-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/5054

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野

使用(2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone is a synthetic intermediate for dronedarone hydrochloride and is mainly used in laboratory research and development and pharmaceutical synthesis.

上流・下流製品情報

上流原料

N-ブチル-N-(3-クロロプロピル)-1-ブタンアミン (2-ブチル-5-ニトロベンゾフラン-3-イル)(4-ヒドロキシフェニル)メタノン 2-ヒドロキシ-5-ニトロベンジルブロミド (2-Butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone 2-ブチル-5-ニトロベンゾフラン 4-メトキシベンゾイルクロリド 4'-ヒドロキシアセトフェノンバレリルクロリド

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化合物ノート

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