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KML 29 - 96%, high purity , CAS No.1380424-42-9, Inhibitor of Monoacylglycerol lipase

COA

Grade & Purity:

Moligand™

≥96%

Cas Number: 1380424-42-9
Molecular Weight: 549.42
PubChem CID: 71656212

In stock

Item Number

K287859

Grouped product items
SKU	Size	Availability	Price
K287859-5mg	5mg	3	$61.90
K287859-10mg	10mg	3	$103.90
K287859-25mg	25mg	3	$234.90
K287859-50mg	50mg	2	$416.90
K287859-100mg	100mg	2	$757.90

Highly potent and selective MAGL inhibitor.

View related series

Lipid metabolism (1912) MAGL (32) Metabolic Enzyme/Protease (4860) Monoacylglycerol lipase Inhibitor (12)

Basic Description

Synonyms	US9133148, 1a \| 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate \| KML 29 \| 4-[Bis(1,3-benzodioxol-5-yl)hydroxymethyl]-1-piperidinecarboxylic acid 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ester \| AKOS02
Specifications & Purity	Moligand™, ≥96%
Biochemical and Physiological Mechanisms	Highly selective and potent monoacylglycerol lipase (MAGL) inhibitor. Exhibits potent inhibition of human, mouse and rat MAGL (IC50values are 5.9, 15 and 43 nM, respectively). Exhibits no detectable inhibition of FAAH (IC50> 50000 nM). Potently and select
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.
Grade	Moligand™
Action Type	INHIBITOR
Mechanism of action	Inhibitor of Monoacylglycerol lipase
Product Description	Product Describtion: KML29 is an extremely selective, orally active and irreversible inhibitor of MAGL with IC50 of 15 nM, 43 nM and 5.9 nM for mouse, rat and human MAGL, respectively.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzodioxoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzodioxoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzodioxoles
Alternative Parents	Piperidinecarboxylic acids Benzenoids Tertiary alcohols Carbamate esters Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Alkyl fluorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzodioxole - Piperidinecarboxylic acid - Piperidine - Benzenoid - Tertiary alcohol - Carbamic acid ester - Acetal - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic alcohol - Alcohol - Alkyl fluoride - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
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

Associated Targets(Human)

MGLL Tchem Monoglyceride lipase (4 Activities)

Discover Target: MGLL

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MGLL Tchem Monoglyceride lipase (1909 Activities)

Discover Target: MGLL

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

IUPAC Name	1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
INCHI	InChI=1S/C24H21F6NO7/c25-23(26,27)20(24(28,29)30)38-21(32)31-7-5-13(6-8-31)22(33,14-1-3-16-18(9-14)36-11-34-16)15-2-4-17-19(10-15)37-12-35-17/h1-4,9-10,13,20,33H,5-8,11-12H2
InChIKey	SXHQLPHDBLTFPM-UHFFFAOYSA-N
Smiles	C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)(C4=CC5=C(C=C4)OCO5)O)C(=O)OC(C(F)(F)F)C(F)(F)F
Isomeric SMILES	C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)(C4=CC5=C(C=C4)OCO5)O)C(=O)OC(C(F)(F)F)C(F)(F)F
Alternate CAS	1380424-42-9
MeSH Entry Terms	1,1,1,3,3,3-hexafluoropropan-2-yl 4-(bis(benzo(d)(1,3)dioxol-5-yl)(hydroxy)methyl)piperidine-1-carboxylate;KML29 compound
Molecular Weight	549.42
Reaxy-Rn	22918742
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22918742&ln=

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

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

Analytical Chart:

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5 results found

Lot Number	Certificate Type	Date	Item
G2213114	Certificate of Analysis	Apr 03, 2025	K287859
G2213068	Certificate of Analysis	Apr 03, 2025	K287859
G2213034	Certificate of Analysis	Apr 03, 2025	K287859
G2213070	Certificate of Analysis	Apr 03, 2025	K287859
G2213035	Certificate of Analysis	Apr 03, 2025	K287859

Chemical and Physical Properties

Solubility	Solvent:DMSO, Max Conc. mg/mL: 54.94, Max Conc. mM: 100
Molecular Weight	549.400 g/mol
XLogP3	5.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	5
Exact Mass	549.122 Da
Monoisotopic Mass	549.122 Da
Topological Polar Surface Area	86.700 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	803.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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