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Bcl-2 Family
BH3I-1 - ≥97%, high purity , CAS No.300817-68-9

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BH3I-1 - ≥97%, high purity , CAS No.300817-68-9

COA

Grade & Purity:

≥97%

Cas Number: 300817-68-9
Molecular Weight: 400.3
PubChem CID: 6090108
PubChem SID: 504763999

In stock

Item Number

B343322

Grouped product items
SKU	Size	Availability	Price
B343322-5mg	5mg	5	$77.90
B343322-25mg	25mg	5	$236.90
B343322-50mg	50mg	5	$404.90
B343322-100mg	100mg	5	$682.90
B343322-200mg	200mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,229.90

a BH3 mimetic that binds to Bcl-xL

View related series

Amino Acid/Protein Metabolism (1836) Apoptosis (4276) Bcl-2 Family (144) E1/E2/E3 Enzyme (112) Intrinsic Pathway (690) MDM-2/p53 (109) Metabolic Enzyme/Protease (4860)

Basic Description

Synonyms	2-[5-(4-Bromo-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-3-methyl-butyric acid \| HY-100383 \| Probes1_000085 \| 2-[5-(4-bromobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl]-3-methylbutanoic acid \| 5-[(4-bromophenyl)methylene]-a-(1-methylethyl)-4-oxo-2-thiox
Specifications & Purity	≥97%
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	BH3I-1 is a cell permeable BH3 mimetic that binds to Bcl-x\|L\|. BH3I-1 is an inhibitor of Bcl-x\|L\|.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives
        Level7 Valine and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Valine and derivatives
Alternative Parents	Bromobenzenes Thiazolidinethiones Aryl bromides Cyclic dithiocarbamic acid esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Valine or derivatives - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - Thiazolidine - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Product Properties

pKa	pKₐ: 3.65 (Predicted)
Ki Data	Apoptosis regulator Bcl-W: Ki= 124 μM (human); Apoptosis regulator Bcl-2: Ki= 43.4 μM (human)

Associated Targets(Human)

BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)

Discover Target: BCL2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504763999
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504763999
IUPAC Name	2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
INCHI	InChI=1S/C15H14BrNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-3-5-10(16)6-4-9/h3-8,12H,1-2H3,(H,19,20)/b11-7+
InChIKey	COHIEJLWRGREHV-YRNVUSSQSA-N
Smiles	CC(C)C(C(=O)O)N1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=S
Isomeric SMILES	CC(C)C(C(=O)O)N1C(=O)/C(=C\C2=CC=C(C=C2)Br)/SC1=S
WGK Germany	3
Molecular Weight	400.3
Reaxy-Rn	19542621
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19542621&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
C2322359	Certificate of Analysis	Mar 08, 2023	B343322
C2322365	Certificate of Analysis	Mar 08, 2023	B343322
C2322352	Certificate of Analysis	Mar 08, 2023	B343322
C2322353	Certificate of Analysis	Mar 08, 2023	B343322
C2322356	Certificate of Analysis	Mar 08, 2023	B343322
C2322362	Certificate of Analysis	Mar 08, 2023	B343322
C2322367	Certificate of Analysis	Mar 08, 2023	B343322
C2322360	Certificate of Analysis	Mar 08, 2023	B343322

Chemical and Physical Properties

Solubility	Soluble in DMSO, ethanol, and NaOH (34 mM). Insoluble in water.
Refractive Index	n20D1.70 (Predicted)
Boil Point(°C)	535.24° C at 760 mmHg (Predicted)
Molecular Weight	400.300 g/mol
XLogP3	4.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	398.96 Da
Monoisotopic Mass	398.96 Da
Topological Polar Surface Area	115.000 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	513.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

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