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3-(Methoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid - ≥95%, high purity , CAS No.117860-55-6

COA

Grade & Purity:

≥95%

Cas Number: 117860-55-6
Molecular Weight: 184.15
PubChem CID: 14266055

In stock

Item Number

M727878

Grouped product items
SKU	Size	Availability	Price	Qty
M727878-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,295.90
M727878-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$4,631.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Pyrazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Pyrazoles
Intermediate Tree Nodes	Not available
Direct Parent	Pyrazole carboxylic acids and derivatives
Alternative Parents	Methyl esters Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.
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	5-methoxycarbonyl-2-methylpyrazole-3-carboxylic acid
INCHI	InChI=1S/C7H8N2O4/c1-9-5(6(10)11)3-4(8-9)7(12)13-2/h3H,1-2H3,(H,10,11)
InChIKey	JXXJEKYENYTLSX-UHFFFAOYSA-N
Smiles	CN1C(=CC(=N1)C(=O)OC)C(=O)O
Isomeric SMILES	CN1C(=CC(=N1)C(=O)OC)C(=O)O
PubChem CID	14266055
Molecular Weight	184.15

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	184.150 g/mol
XLogP3	0.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	184.048 Da
Monoisotopic Mass	184.048 Da
Topological Polar Surface Area	81.400 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	231.000
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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