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667463-62-9 molecular structure
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6-bromo-3-[3-(hydroxyimino)-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one

ChemBase ID: 153822
Molecular Formular: C16H10BrN3O2
Molecular Mass: 356.1735
Monoisotopic Mass: 354.99563858
SMILES and InChIs

SMILES:
c1ccc2c(c1)/C(=N\O)/C(=C\1/c3ccc(cc3NC1=O)Br)/N2
Canonical SMILES:
O/N=C\1/C(=C/2\C(=O)Nc3c2ccc(c3)Br)/Nc2c1cccc2
InChI:
InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)
InChIKey:
DDLZLOKCJHBUHD-UHFFFAOYSA-N

Cite this record

CBID:153822 http://www.chembase.cn/molecule-153822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-3-[3-(hydroxyimino)-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
6-bromo-3-[3-(hydroxyimino)-1H-indol-2-ylidene]-1H-indol-2-one
Synonyms
(2’Z,3’E)-6-Bromoindirubin-3′-oxime
6-BIO
6BIO
BIO
CAS Number
667463-62-9
MDL Number
MFCD08705318
PubChem SID
162247961
24724412
PubChem CID
11405589

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B1686 external link Add to cart Please log in.
Data Source Data ID
PubChem 11405589 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.838362  H Acceptors
H Donor LogD (pH = 5.5) 2.5611088 
LogD (pH = 7.4) 2.4288893  Log P 2.5630994 
Molar Refractivity 90.4399 cm3 Polarizability 32.187233 Å3
Polar Surface Area 73.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >5 mg/mL expand Show data source
Apperance
dark red powder expand Show data source
Storage Condition
protect from light expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Shipped in
wet ice expand Show data source
Empirical Formula (Hill Notation)
C16H10BrN3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B1686 external link
Packaging
air sensitive
Legal Information
Product is sold for research and laboratory purposes in vitro and may not be used for any in vivo or therapeutic uses in humans, veterinary applications, or to make chemical derivatives.
Biochem/physiol Actions
6-bromoindirubin-3′-oxime (BIO) is a potent, reversible and ATP-competitive GSK-3α/β inhibitor and the first pharmacological agent shown to maintain self-renewal in human and mouse embryonic stem cells. Human embryonic stem cells (hESCs) are maintained in the undifferentiated state through treatment with a GSK-3 inhibitor, BIO, under a feeder-free condition.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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