Indole-2-carboxylic acid (HCID 72899)

概要

Indole-2-carboxylic acid is an indolyl carboxylic acid.

名称と識別子

優先名称: Indole-2-carboxylic acid
IUPAC: 1H-indole-2-carboxylic acid
現地名: インドール-2-カルボン酸
英語名: Indole-2-carboxylic acid
分子式: C9H7NO2
分子量: 161.16

名称と別名

Indole-2-carboxylic acid1H-Indole-2-carboxylic acid1477-50-5DTXSID20163782RefChem:790959DTXCID9086273216-030-42-Carboxyindole2-Indolecarboxylic acidMFCD00005611Indol-2-Carboxylic Acidcarboxyindole

名称をさらに表示

インドール-2-カルボン酸1H-インドール-2-カルボン酸インド-ル-2-カルボン酸インドール‐2‐カルボン酸2-インドールカルボン酸インドール-2-カルボン酸, 98+%Indole-2-carboxylicNSC 16598e-2-carboxyLAKOS JY2082713Indol-2-carbonsure2-Carboxy-1H-indoleTIMTEC-BB SBB003953

2-INDOLYLFORMIC ACIDSpectrum_0014851H-2-indolecarboxylic acid1H-indole-2-carboxylicacidCHEMBL278390KBio2_004533SMR000112260EN300-16592

データベース識別子

CAS: 1477-50-5
PubChem CID: 72899
DTXSID: DTXSID20163782
ChEMBL: CHEMBL278390
ChEBI: CHEBI:169990
EC Number: 216-030-4
Nikkaji: J132E

物性

構造計算による物性

XLogP: 2.3
極性表面積: 53.1 Å²
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
形式電荷: 0
複雑度: 193

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

LogP · 2 件

2.31

Physical DescriptionSolid

物理化学的性質

融点: 202 · 202-206 °C(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: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 5 % · Soluble in clear yellow solution 5% in ethanol, dimethyl sulfoxide and methanol.
酸解離定数(Pka): 4.44 · 4.44±0.30(Predicted)
外見: 結晶性粉末または結晶
色: オフホワイトからイエロー、ブラウン
BRN: 124132 · 124132
InChI: InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C=C1C(O)=O
CAS データベース: 1477 · 1477-50-5(CAS DataBase Reference)
NISTの化学物質情報: -2 · Indole-2-carboxylic acid(1477-50-5)

化学的性質

化学的特性Yellow Crystalline Powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (83.3%): 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 6 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

Regulatory Information · 2 件

Chemical: 1H-Indole-2-carboxylic acid

1H-Indole-2-carboxylic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (83.3%)

安全データ

wgk: 3
rtecs: NK7882812
hs_code: 29339990
risk_code: 36/37/38-21/22
hazard_code: Xn,Xi
safety_code: 22-24/25
hazard_class: IRRITANT
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 total synthesis of (±)-dibromophakellin and analogs1• ;Reactant for synthesis of the pyrrolizidine alkaloid (±)-trachelanthamidine2• ;Reactant for stereoselective preparation of renieramycin G analogs3• ;Reactant for preparation of spirooxoindolepyrrolidines via reduction of indole-2-carboxylic acid followed by oxidation, condensation, reduction, amidation and Kharasch radical cyclization4• ;Reactant for Pd-catalyzed cyclization5• ;Reactant for preparation of N,N′-(pentane)diylbis[indolecarboxamide] and N,N′-[phenylenebis(