2-ホルミル-1-メチル-1H-インドール

1-Methylindole-2-carboxaldehyde

HCID 267164CAS 27421-51-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Cn1c(C=O)cc2ccccc21
InChIKey: IBNGPIOSWCMJGG-UHFFFAOYSA-N
分子式: C10H9NO
平均分子量: 159.18 g/mol
単同位体質量: 159.06841391

名称と識別子

優先名称: 1-Methylindole-2-carboxaldehyde
IUPAC: 1-methylindole-2-carbaldehyde
現地名: 2-ホルミル-1-メチル-1H-インドール
英語名: 1-Methylindole-2-carboxaldehyde 97
分子式: C10H9NO
分子量: 159.18

名称と別名

1-Methylindole-2-carboxaldehydeRefChem:434636627-683-31-Methyl-1H-indole-2-carbaldehyde27421-51-81-methylindole-2-carbaldehyde1-Methyl-2-formylindoleMFCD018636651H-Indole-2-carboxaldehyde, 1-methyl-2-Formyl-1-methylindoleNSC106285SCHEMBL342762

名称をさらに表示

2-ホルミル-1-メチル-1H-インドール1-メチル-1H-インドール-2-カルボアルデヒド1-メチルインドール-2-カルボキシアルデヒド1-メチル-1H-インドール-2-カルバルデヒドNSC 1062852-Formyl-1-methyl-1H-indole1H-Indole-2-carboxaldehyde,1-methy1-Methylindole-2-carboxaldehyde 971-Methylindole-2-carboxaldehyde 97%1H-Indole-2-carboxaldehyde, 1-methyl- (9CI)

NSC-1062851-Methylindole-2-carboxaldehyde, 97%NCGC00342504-01AM860191-methylindole carboxaldehydeN-methyl-indol-2-carbaldehydeSCHEMBL1550919SCHEMBL29894136

データベース識別子

CAS: 27421-51-8
PubChem CID: 267164
DTXSID: DTXSID30295922
EC Number: 627-683-3
Nikkaji: J46.087G

物性

構造計算による物性

XLogP: 1.9
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

物理化学的性質

融点: 81 · 81-85 °C (lit.)
沸点: 90 · 90-95 °C(Press: 0.02 Torr)
比重(密度): 1.1 · 1.10±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C10H9NO/c1-11-9(7-12)6-8-4-2-3-5-10(8)11/h2-7H,1H3
InChIKey: IBNGPIOSWCMJGG-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C=C1C=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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 · 1 件

使用Reactant for preparation of:Deazapurine isosteres from acylindoles via pyridine ring annulation2,4-dichlorocinnamohydroxamic acid analogs for enhancing pharmacokinetics of botulinum neurotoxin serotype A protease inhibitorsTetrahydrocarbazoles via organocatalytic cascade Friedel-Crafts alkylation/Michael addition/aromatization reactionAzides, imines and amines via flow processes of amines and trimethylsilyl azide and aza-Wittig reaction3-indolylpyridinedicarbonitriles as anti-inflammatory agentsBis(indolyl)methanes as antimicrobial and antioxidant agents