1H-indole-6-carboxylic acid (HCID 595230)

名称と識別子

優先名称: 1H-indole-6-carboxylic acid
IUPAC: 1H-indole-6-carboxylic acid
現地名: インドール-6-カルボン酸
英語名: Indole-6-carboxylic acid
分子式: C9H7NO2
分子量: 161.16

名称と別名

1H-Indole-6-carboxylic acid1670-82-2RefChem:438763605-464-3Indole-6-carboxylic acid6-carboxyindole6-Indolecarboxylic acid261352-47-0MFCD002104416-carboxy-1H-indole1H-INDOLE-6-CARBOXYLICACID, RADICAL ION(1+) (9CI)CHEMBL1229732

名称をさらに表示

インドール-6-カルボン酸インドル-6-カルボン酸インドール‐6‐カルボン酸1H-インドール-6-カルボン酸RARECHEM AL BO 0290RARECHEM AL BE 1265TIMTEC-BB SBB000134Indole-6-methyl acidLABOTEST-BB LT00441293Indole-6-carboylic acid

Indole-6-carboxylic acid, 97%HMS1530P11HY-W015420AC-3144SB10578F2158-0225MLS0000396331F1

データベース識別子

CAS: 1670-82-2
PubChem CID: 595230
ChEMBL: CHEMBL1229732
EC Number: 605-464-3
Nikkaji: J1.253.220B

物性

構造計算による物性

XLogP: 2.1
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

物理化学的性質

融点: 249 · 249-253 °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
酸解離定数(Pka): 4.44 · 4.44±0.30(Predicted)
外見: 粉
色: イエローベージュからオレンジブラウン
BRN: 123991 · 123991
InChI: InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)
InChIKey: GHTDODSYDCPOCW-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(C(O)=O)=C2)C=C1
CAS データベース: 1670 · 1670-82-2(CAS DataBase Reference)

化学的性質

化学的特性yellow-beige to orange-brown powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 9.1% (1 of 11) of reports.

Warning

H302 (36.4%): 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 11 reports by companies from 8 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 (36.4%)

安全データ

wgk: 3
hs_code: 29339900
risk_code: 36/37/38-21/22-20/21/22-51-36-22
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 22-24/25-37/39-26

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用• ;Reactant for preparation of D-glutamic acid-based inhibitors of E. coli MurD ligase1• ;Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors2• ;Reactant for preparation of amide conjugates with ketoprofen, as inhibitors of Gli1-mediated transcription in Hedgehog pathway3• ;Reactant for preparation of piperazine-bisamide analogs as human growth hormone secretagogue receptor antagonists for treatment of obesity4• ;Reactant for preparation of pyridinyl carboxylates via esterification with chlorohyd