1-メチル-1H-インドール-2-カルボン酸

1H-Indole-2-carboxylic acid, 1-methyl-

HCID 27695

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 16136-58-6
標準SMILES: Cn1c(C(=O)O)cc2ccccc21
InChIKey: MAHAMBLNIDMREX-UHFFFAOYSA-N
分子式: C10H9NO2
平均分子量: 175.18 g/mol
単同位体質量: 175.06332853

名称と識別子

優先名称: 1H-Indole-2-carboxylic acid, 1-methyl-
IUPAC: 1-methylindole-2-carboxylic acid
現地名: 1-メチル-1H-インドール-2-カルボン酸
英語名: 1-Methylindole-2-carboxylic acid
分子式: C10H9NO2
分子量: 175.18

名称と別名

1-Methyl-1H-indole-2-carboxylic acid16136-58-61H-INDOLE-2-CARBOXYLIC ACID, 1-METHYL-1-Methyl-2-indolecarboxylic acidBRN 0007274DTXSID601671235-22-03-00015 (Beilstein Handbook Reference)NSC 68357RefChem:438712DTXCID8089614625-083-61-Methylindole-2-carboxylic acid

名称をさらに表示

1-メチル-1H-インドール-2-カルボン酸1-メチルインド-ル-2-カルボン酸1-メチルインドール-2-カルボン酸N-Methylindole-2-carboxylic acid1-Me-ICAAKOS JY2082906RARECHEM AL BE 08642-Carboxy-1-methyl-1H-indole1-methyl-2-indolecarboxylicacidN-METHYL-2-INDOLECARBOXYLIC ACID

MFCD00005801Indole-2-carboxylic acid, 1-methyl-ChemDiv3_011259CHEMBL36834CS-W0077401-Methylindole-2-carboxylic acid, 98%AC-22708EU-0015870

データベース識別子

CAS: 16136-58-6
PubChem CID: 27695
DTXSID: DTXSID60167123
ChEMBL: CHEMBL36834
EC Number: 625-083-6
Nikkaji: J102.515E

物性

構造計算による物性

XLogP: 2
極性表面積: 42.2 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 217

物理化学的性質

融点: 212 · 212-213 °C (dec.) (lit.)
沸点: 389 · 389.0±15.0 °C(Predicted)
比重(密度): 1.24 · 1.24±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 4.19 · 4.19±0.30(Predicted)
外見: 結晶性粉末
色: ベージュ
InChI: 1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-6H,1H3,(H,12,13)
InChIKey: MAHAMBLNIDMREX-UHFFFAOYSA-N
SMILES: Cn1c(cc2ccccc12)C(O)=O
CAS データベース: 16136 · 16136-58-6(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1-Methylindole-2-carboxylic acid(16136-58-6)

化学的性質

化学的特性Beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (95.2%)

安全データ

wgk: 3
rtecs: NL6012400
hs_code: 29339980
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye 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 · 2 件

使用• ;Reactant for preparation of keto-indoles as novel indoleamine 2,3-dioxygenase (IDO) inhibitors1• ;Reactant for synthesis of fenbufen and ethacrynic acid derivatives as potential antitumor agents via amide coupling reactions2• ;Reactant for diastereoselective synthesis of vinylated heterocycles via ruthenium-catalyzed oxidative vinylation with alkenes3• ;Reactant for synthesis of 2,3-dihalo indoles via hypervalent iodine mediated decarboxylative halogenation4• ;Reactant for preparation of α-ketoamides as cathepsin S inhibitors with potential applications ag

一般的な説明1-Methylindole-2-carboxylic acid reacts with thionyl chloride to yield sulfinyl chlorides.