インドール-3-カルボン酸

Indole-3-Carboxylic Acid

HCID 69867CAS 771-50-6

基本情報

標準SMILES
O=C(O)c1c[nH]c2ccccc12
InChIKey
KMAKOBLIOCQGJP-UHFFFAOYSA-N
分子式
C9H7NO2
平均分子量
161.16 g/mol
単同位体質量
161.04767846

概要

Indole-3-carboxylic acid is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of an indole-3-carboxylate.

名称と識別子

優先名称
Indole-3-Carboxylic Acid
IUPAC
1H-indole-3-carboxylic acid
現地名
インドール-3-カルボン酸
英語名
Indole-3-carboxylic acid
分子式
C9H7NO2
分子量
161.16

名称と別名

Indole-3-carboxylic acid1H-Indole-3-carboxylic acid771-50-63-CarboxyindoleCHEBI:2480959711R38B0DTXSID50227886RefChem:923413DTXCID00150377212-231-63-Indoleformic acid3-Indolecarboxylic acid
名称をさらに表示
インドール-3-カルボン酸1H-インドール-3-カルボン酸インド-ル-3-カルボン酸インドール‐3‐カルボン酸インドール-3-カルボン酸, 98%ICOe-3-carboxyL3-Indoleformic3-indoleic acid3-IndolecarboxylicIndol-3-carbonsureIndole-3-carboxylic
MFCD000056243-Indolecarboxylate3-Indolylcarboxylic acid3-IndoleformateEINECS 212-231-6Indole - 3 Carboxylic acid3-IndolylcarboxylateTropisetron Hydrochloride EP Impurity B

データベース識別子

CAS
771-50-6
PubChem CID
69867
DTXSID
DTXSID50227886
ChEMBL
CHEMBL387527
ChEBI
CHEBI:24809
UNII
59711R38B0
EC Number
212-231-6
Nikkaji
J113.034J

物性

構造計算による物性

XLogP
2
極性表面積
53.1 Ų
水素結合供与体数
2
水素結合受容体数
2
回転可能結合数
1
重原子数
12

実験および物理化学的性質

LogP · 2 件

1.99

1.99

Melting Point206.5 °C
Physical DescriptionSolid
Collision Cross Section132.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

物理化学的性質

融点
232 · 232-234 °C (dec.)(lit.)
沸点
287.44 °C · 287.44°C (rough estimate)
比重(密度)
1.248 · 1.2480 (rough estimate)
屈折率
1.505 · 1.5050 (estimate)
貯蔵温度
2 · 2-8°C
溶解性
95 % · 95% エタノールに可溶: 50 mg/ml、メタノールにも可溶。

化学的性質

化学的特性light beige crystalline powder (recrystallized from acetate-petroleum ether). Soluble in ethanol, ether, acetate, insoluble in boiling water, benzene, insoluble in petroleum ether.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 10 reports by companies from 7 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 (40%)

安全データ

wgk
3
rtecs
NK7882892
hs_code
29339900
risk_code
36/37/38-21/22
化審法
(5)-6656
hazard_code
Xn,Xi

化学と産業

薬理情報

Metabolism/Metabolites3-Indole carboxylic acid has known human metabolites that include 3-Indole carboxylic acid glucuronide.
応用分野 · 1 件

一般的な説明The structures of the derivatives of indole-3-carboxylic acid were studied using gas chromatography with high resolution mass spectrometry (GC-HRMS), ultra-high performance liquid chromatography in combination with high resolution tandem mass spectrometry (UHPLC-HRMS), nuclear magnetic resonance spectroscopy (NMR) and Fourier transform infrared spectroscopy (FT-IR).

調製方法 · 1 件

製造方法indole-3-carboxylic acid can be synthesized by the hydrolysis reaction of 3-trichloroacetyl indole: add 235g 3-trichloroacetyl indole into 1000ml methanol, slowly drop an appropriate amount of 50% KOH solution, heat up and reflux for 18 hours, cool to room temperature, The methanol was recovered by concentration, and the residual liquid was left; 1500 ml of water was added to the residual liquid, hydrochloric acid was added dropwise to adjust pH=3~4, and then filtered, and the solid obtained by filtration was dried to obtain 144g of indole-3-carboxylic acid crude product; The crude product was slurried with 100g of ethyl acetate for 25 minutes,filtered and dried to obtain indole-3-carboxylic acid (137g, yield 91.8%).

サプライヤー50 社

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科瑞迪化学400-821-5857 021-64326257 · [email protected]

補足説明

定義ChEBI: Indole-3-carboxylic acid is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a human metabolite and a bacterial metabolite. It is a conjugate acid of an indole-3-carboxylate.

関連反応

147 件

関連ノート

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