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Methyl 8-methyl-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylate , CAS No.127379-24-2

COA

Cas Number: 127379-24-2
Molecular Weight: 181.23
PubChem CID: 592280

In stock

Item Number

M668321

Grouped product items
SKU	Size	Availability	Price	Qty
M668321-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
M668321-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	methyl 8-methyl-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylate \| Methyl 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate \| Anhydromethylecgonine \| Methyl Ecgonidine \| Ecgonidine, methyl ester \| Anhydroecgonine methylester \| DTXSID70343794 \| BDBM50064614 \|

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrrolidines
    - Subclass N-alkylpyrrolidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrrolidines
Subclass	N-alkylpyrrolidines
Intermediate Tree Nodes	Not available
Direct Parent	N-alkylpyrrolidines
Alternative Parents	Methyl esters Enoate esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	N-alkylpyrrolidine - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four 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)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

Discover Target: CHRM3

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

Monoclonal antibody (mAb) 2E2 (49 Activities)

Explore this target

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	methyl 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
INCHI	InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3
InChIKey	MPSNEAHFGOEKBI-UHFFFAOYSA-N
Smiles	CN1C2CCC1C(=CC2)C(=O)OC
Isomeric SMILES	CN1C2CCC1C(=CC2)C(=O)OC
PubChem CID	592280
Molecular Weight	181.23

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	181.230 g/mol
XLogP3	1.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	181.11 Da
Monoisotopic Mass	181.11 Da
Topological Polar Surface Area	29.500 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	260.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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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