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2-(1，3，5-trimethyl-1H-pyrazol-4-yl)acetic acid - ≥95%, high purity , CAS No.70598-03-7

COA

Grade & Purity:

≥95%

Cas Number: 70598-03-7
Molecular Weight: 168.19
PubChem CID: 16227249

In stock

Item Number

A728716

Grouped product items
SKU	Size	Availability	Price
A728716-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$186.90
A728716-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$260.90
A728716-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$526.90

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	Pyrazoles
Alternative Parents	Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Heteroaromatic compound - Pyrazole - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) 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

Names and Identifiers

IUPAC Name	2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
INCHI	InChI=1S/C8H12N2O2/c1-5-7(4-8(11)12)6(2)10(3)9-5/h4H2,1-3H3,(H,11,12)
InChIKey	CHXWPRZFNRRXAA-UHFFFAOYSA-N
Smiles	CC1=C(C(=NN1C)C)CC(=O)O
Isomeric SMILES	CC1=C(C(=NN1C)C)CC(=O)O
PubChem CID	16227249
Molecular Weight	168.19

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	168.190 g/mol
XLogP3	0.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	168.09 Da
Monoisotopic Mass	168.09 Da
Topological Polar Surface Area	55.100 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	184.000
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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