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4-(Isobutyramidomethyl)benzoic acid - ≥95%, high purity , CAS No.908495-37-4

COA

Grade & Purity:

≥95%

Cas Number: 908495-37-4
Molecular Weight: 221.26
PubChem CID: 17148642

In stock

Item Number

B728917

Grouped product items
SKU	Size	Availability	Price
B728917-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$80.90
B728917-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$369.90
B728917-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,292.90

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids
Alternative Parents	Benzoyl derivatives Secondary carboxylic acid amides Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoic acid - Benzoyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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	4-[(2-methylpropanoylamino)methyl]benzoic acid
INCHI	InChI=1S/C12H15NO3/c1-8(2)11(14)13-7-9-3-5-10(6-4-9)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKey	RMFFHXZHRXYKDW-UHFFFAOYSA-N
Smiles	CC(C)C(=O)NCC1=CC=C(C=C1)C(=O)O
Isomeric SMILES	CC(C)C(=O)NCC1=CC=C(C=C1)C(=O)O
PubChem CID	17148642
Molecular Weight	221.26

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	221.250 g/mol
XLogP3	1.600
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	221.105 Da
Monoisotopic Mass	221.105 Da
Topological Polar Surface Area	66.400 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	255.000
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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