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
이름 더 보기
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
- 형식 전하
- 0
- 복잡도
- 448
실험 및 물리화학적 성질
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)
- 물리적 상태
- 보라색 가루.
- 색상
- 매우 진한 빨간색
- 주요 응용
- 음식 및 음료
- 화장품 원료 기능
- 피부 보호피부 컨디셔닝 - 보습제피부 컨디셔닝 - 보습제
- InChI
- InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)
- InChIKey
- CRDNMYFJWFXOCH-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC=C2)C(=C2C(=O)C3=C(N2)C=CC=C3)C1=O
안전 및 규제
GHS 분류
GHS Classification
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
안전 데이터
- wgk
- WGK 1
- rtecs
- DU2995000
- HS 번호
- 29339900
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
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
상·하류 제품 정보
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