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Methyl3-methyl-1H-indole-5-carboxylate - ≥98%, high purity , CAS No.588688-33-9

COA

Grade & Purity:

≥98%

Cas Number: 588688-33-9
Molecular Weight: 189.21
PubChem CID: 23383527

In stock

Item Number

M731104

Grouped product items
SKU	Size	Availability	Price
M731104-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$395.90
M731104-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$738.90
M731104-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,265.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Indoles and derivatives
    - Subclass Indolecarboxylic acids and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives
Subclass	Indolecarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Indolecarboxylic acids
Alternative Parents	3-methylindoles Substituted pyrroles Benzenoids Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indolecarboxylic acid - 3-methylindole - 3-alkylindole - Indole - Substituted pyrrole - Benzenoid - Pyrrole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
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

Names and Identifiers

IUPAC Name	methyl 3-methyl-1H-indole-5-carboxylate
INCHI	InChI=1S/C11H11NO2/c1-7-6-12-10-4-3-8(5-9(7)10)11(13)14-2/h3-6,12H,1-2H3
InChIKey	DJVVYXJJXMUAPJ-UHFFFAOYSA-N
Smiles	CC1=CNC2=C1C=C(C=C2)C(=O)OC
Isomeric SMILES	CC1=CNC2=C1C=C(C=C2)C(=O)OC
PubChem CID	23383527
Molecular Weight	189.21

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	189.210 g/mol
XLogP3	2.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	189.079 Da
Monoisotopic Mass	189.079 Da
Topological Polar Surface Area	42.100 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	229.000
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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