CAS 19012-03-4 1-Methyl-1H-indole-3-carbaldehyde (HCID 87894)

名称と識別子

優先名称: 1-Methyl-1H-indole-3-carbaldehyde
IUPAC: 1-methylindole-3-carbaldehyde
現地名: 3-ホルミル-1-メチル-1H-インドール
英語名: 1-Methylindole-3-carboxaldehyde
分子式: C10H9NO
分子量: 159.18

名称と別名

1-Methyl-1H-indole-3-carbaldehyde19012-03-41-Methylindole-3-carboxaldehyde1-methylindole-3-carbaldehyde1H-Indole-3-carboxaldehyde, 1-methyl-3-Formyl-1-methylindoleN-Methyl-3-formylindole1-Methyl-3-formylindoleN-Methyl-3-indolecarboxaldehydeN-Methylindole-3-carbaldehydeZ612E3VMZ5EINECS 242-750-3

名称をさらに表示

1-メチル-1H-インドール-3-カルボアルデヒド3-ホルミル-1-メチル-1H-インドール1-メチルインド-ル-3-カルボン酸1-メチルインドール-3-カルボキシアルデヒド1‐メチルインドール‐3‐カルボキシアルデヒド1-メチルインドール-3-カルバルデヒド1-メチル-1H-インドール-3-カルボキシアルデヒド1-メチルインドール-3-カルボキシアルデヒド, 98+%1-メチル-1H-インドール-3-カルブアルデヒド1-メチル-1H-インドール-3-カルバルデヒドAKOS JY2082515RARECHEM AH BS 0121TIMTEC-BB SBB010057ASINEX-REAG BAS 12967420N-methyl-3-carboxaldehyde1 METHYLINDOLE-3-ALDEHYDE

NSC-83042AI3-51477DTXSID50172483NSC 83042RefChem:433863DTXCID2094974242-750-3MFCD00014570

データベース識別子

CAS: 19012-03-4
PubChem CID: 87894
DTXSID: DTXSID50172483
ChEMBL: CHEMBL210779
UNII: Z612E3VMZ5
EC Number: 242-750-3
Nikkaji: J46.086I

物性

構造計算による物性

XLogP: 1.7
極性表面積: 22 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 181

実験および物理化学的性質

Solubility>23.9 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 70 · 70-72 °C (lit.)
沸点: 186 · 186-189 °C(Press: 3-4 Torr)
比重(密度): 1.1 · 1.10±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 結晶性粉末およびチャンク
色: 薄黄色からオレンジまたは茶色
水溶解度: 水に不溶。
BRN: 121302 · 121302
InChI: 1S/C10H9NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
InChIKey: KXYBYRKRRGSZCX-UHFFFAOYSA-N
SMILES: Cn1cc(C=O)c2ccccc12
CAS データベース: 19012 · 19012-03-4(CAS DataBase Reference)

化学的性質

化学的特性light yellow to orange or brown crystalline powder

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 (97.6%): 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 42 reports by companies from 5 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 (97.6%)

安全データ

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
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

応用分野 · 3 件

用途有機合成原料。

使用1-Methylindole-3-carboxaldehyde is used as a reactant for preparation of nitroolefins and β-nitroalcohols via microwave- or ultrasound-assisted Henry reactions, reactant for synthesis of quinolinones via three-component Ugi reaction, reactant for synthesis of α-ketoamides as inhibitors of Dengue virus protease with antiviral activity in cell-culture, reactant for preparation of thiazolopyrimidinones as inhibitors of Bcl-2 proteins, reactant for preparation of vinylindoles via Peterson olefination or olefination with Nysted reagent, reactant for preparation of indolyl alkenes from microwave-enhanced Knoevenagel condensation as antibacterial agents 1-Methylindole-3-carboxaldehyde may be used in the synthesis of (Z)-3-(1-methyl-1H-indol-3-yl)-2-(thiophen-3-yl)acrylonitrile, via base-catalyzed condensation with thiophene-3-acetonitrile. It was also used in the preparation of monomer, required for the synthesis of poly(3-vinyl-1-methylindole).

一般的な説明1-Methylindole-3-carboxaldehyde is a heterocyclic indole aldehyde. 1-Methylindole-3-carboxaldehyde on condensation with 2-hydroxybenzohydrazide yields Schiff base.