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3-(1-Methyl-1H-pyrazol-4-yl)propanoic acid - ≥95%, high purity , CAS No.796845-56-2

COA

Grade & Purity:

≥95%

Cas Number: 796845-56-2
Molecular Weight: 154.17
PubChem CID: 7017681

In stock

Item Number

P710081

Grouped product items
SKU	Size	Availability	Price	Qty
P710081-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$884.90

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 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 - 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	3-(1-methylpyrazol-4-yl)propanoic acid
INCHI	InChI=1S/C7H10N2O2/c1-9-5-6(4-8-9)2-3-7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKey	ZTSFRVGFCBTSDZ-UHFFFAOYSA-N
Smiles	CN1C=C(C=N1)CCC(=O)O
Isomeric SMILES	CN1C=C(C=N1)CCC(=O)O
PubChem CID	7017681
Molecular Weight	154.17

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	154.170 g/mol
XLogP3	0.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	154.074 Da
Monoisotopic Mass	154.074 Da
Topological Polar Surface Area	55.100 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	149.000
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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