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3-Amino-3-(4-cyanophenyl)propanoic acid - ≥95%, high purity , CAS No.80971-95-5

COA

Grade & Purity:

≥95%

Cas Number: 80971-95-5
Molecular Weight: 190.20
PubChem CID: 3588752

In stock

Item Number

A708754

Grouped product items
SKU	Size	Availability	Price
A708754-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$83.90
A708754-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$142.90
A708754-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$379.90

Basic Description

Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C,Protected from light,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	3-amino-3- (4-cyanophenyl) propionic acid is a compound that serves as a building block in organic synthesis. It is used to introduce 4-cyanobenzoic acid molecules into various molecules to create new chemical entities. The mechanism of action of this compound is to participate in chemical reactions, forming amide and ester bonds. This can alter the molecular structure and generate various chemical libraries for screening and testing purposes. At the molecular level, compounds interact with other reagents to promote the formation of new chemical entities with potential biological activity.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Beta amino acids and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives
Direct Parent	Beta amino acids and derivatives
Alternative Parents	Phenylpropanoic acids Benzonitriles Aralkylamines Amino acids Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Beta amino acid or derivatives - 3-phenylpropanoic-acid - Benzonitrile - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Carbonyl group - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
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-amino-3-(4-cyanophenyl)propanoic acid
INCHI	InChI=1S/C10H10N2O2/c11-6-7-1-3-8(4-2-7)9(12)5-10(13)14/h1-4,9H,5,12H2,(H,13,14)
InChIKey	JFPLLJRLBHIJPS-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1C#N)C(CC(=O)O)N
Isomeric SMILES	C1=CC(=CC=C1C#N)C(CC(=O)O)N
Molecular Weight	190.20

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	226-228° C
Molecular Weight	190.200 g/mol
XLogP3	-1.700
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	190.074 Da
Monoisotopic Mass	190.074 Da
Topological Polar Surface Area	87.100 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	248.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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