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5-Amino-2-bromo-4-methylbenzoic acid - ≥95%, high purity , CAS No.745048-63-9

COA

Grade & Purity:

≥95%

Cas Number: 745048-63-9
Molecular Weight: 230.06
PubChem CID: 53330275

In stock

Item Number

A733333

Grouped product items
SKU	Size	Availability	Price
A733333-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$206.90
A733333-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$656.90
A733333-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,099.90
A733333-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,184.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Aminobenzoic acids and derivatives
        Level6 Aminobenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Aminobenzoic acids and derivatives
Direct Parent	Aminobenzoic acids
Alternative Parents	2-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Aminotoluenes Aniline and substituted anilines Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous halides Amino acids Organic oxides Organobromides Organooxygen compounds Organopnictogen compounds Primary amines Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aminobenzoic acid - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Aminotoluene - Aniline or substituted anilines - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Vinylogous halide - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	5-amino-2-bromo-4-methylbenzoic acid
INCHI	InChI=1S/C8H8BrNO2/c1-4-2-6(9)5(8(11)12)3-7(4)10/h2-3H,10H2,1H3,(H,11,12)
InChIKey	WXEDVFCZCKWBCL-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C=C1N)C(=O)O)Br
Isomeric SMILES	CC1=CC(=C(C=C1N)C(=O)O)Br
PubChem CID	53330275
Molecular Weight	230.06

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	230.060 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	228.974 Da
Monoisotopic Mass	228.974 Da
Topological Polar Surface Area	63.300 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	186.000
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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