2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-

HCID 10177CAS 397242-72-7

기본 정보

표준 SMILES
O=C1C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21
InChIKey
CRDNMYFJWFXOCH-UHFFFAOYSA-N
분자식
C16H10N2O2
평균 분자량
262.26 g/mol

개요

Indirubin is under investigation in clinical trial NCT01735864 (Dosage Determination Trial for Indigo Naturalis Extract in Oil Ointment).

이름 및 식별자

우선 이름
2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-
IUPAC
2-(2-hydroxy-1H-indol-3-yl)indol-3-one
영어명
Indirubin
분자식
C16H10N2O2
분자량
262.26

이름 및 동의어

2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-RefChem:4842852H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-(9CI)610-392-0Indirubin479-41-4Indigopurpurin906748-38-7Couroupitine BIndigo Red(Z)-[2,3'-biindolinylidene]-2',3-dioneIsoindirubin
이름 더 보기
Nsc105327c.i.73200C.I.75790IndirabinIndirubin>
[2,3'-Biindolinylidene]-2',3-dione(E)-[2,3'-biindolinylidene]-2',3-dioneIsoindirubineIsoindogotin397242-72-7(Z)-IndirubinIndirubin [MI]MFCD00956441

데이터베이스 식별자

CAS
397242-72-7、479-41-4、906748-38-7
PubChem CID
10177
DTXSID
DTXSID201026053
ChEMBL
CHEMBL3185783、CHEMBL35349
UNII
1LXW6D3W2Z、V86L8P74GI
EC Number
610-392-0
Nikkaji
J6.158A

물성

구조 계산 물성

XLogP
2.7
극성 표면적
65.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
20

실험 및 물리화학적 성질

Chemical ClassesDye
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesCrystal structure

물리화학적 성질

녹는점
350 °C · 350°C(lit.)
끓는 점
496.6 · 496.6±45.0 °C(Predicted)
밀도
1.417 · 1.417±0.06 g/cm3(Predicted)
저장 조건
-20 °C · -20°C
용해도
DMSO(약간 용해됨), 메탄올(매우 소량, 가열)
산도 계수 (pKa)
9.13 · 9.13±0.20(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk
WGK 1
rtecs
DU2995000
HS 번호
29339900
스토리지 클래스
11 - Combustible Solids

화학 및 산업

응용 분야 · 3건

개요A further alkaloid isolated from the matured fruit of Couroupita guianensis, this base forms red crystals from EtOH and melts above 340°C. It forms the Nacetyl derivative, m.p. 186°C. The full structure has not yet been established.

역사The report in 1951 showed that indirubin can inhibit eosinophils in the blood of guinea pigs. But this report did not attract attention. Indirubin is the effective component of the traditional Chinese medicine Angelica aloe pill. Since 1966, the scientists in the Institute of Hematonosis, Chinese Academy of Medical Sciences Research, started the research of therapying chronic myelocytic leukemia with the TCM rules using Angelica aloe pills, which had certain effect. Angelica aloe pill consisted of 11 herbs, such as Angelica, Aloe, Rhizoma Coptidis, and natural indigo. It was identified that natural indigo was the effective component of Angelica aloe pill. However, the active ingredient of natural indigo was indirubin.Indirubin is a novel antileukemia drug, which was found by the medical scientists in China in the middle of the 1970s. It has the effects of antibacterial, antiinflammatory, antitumor, and enhancing immune functions. The compound has been applied to the clinical treatment of chronic myeloid leukemia. Indirubin has the characteristics of reliable clinical curative effect, small side effects, and no obvious inhibitory effect on the bone marrow.

일반 설명This substance is a primary reference substance with assigned absolute purity (considering chromatographic purity, water, residual solvents, inorganic impurities). The exact value can be found on the certificate. Produced by PhytoLab GmbH & Co. KG

공급사2 곳

常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]

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