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4-[[4-[(AMinoiMinoMethyl)aMino]benzoyl]oxy]benzeneacetic Acid - ≥97%, high purity , CAS No.71079-08-8
Basic Description
Specifications & Purity
≥97%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Depsides and depsidones
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Depsides and depsidones
Alternative Parents
Guanidinobenzoic acids and derivatives Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Guanidines Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Depside backbone - Guanidinobenzoic acid or derivatives - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Carboxylic acid ester - Guanidine - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
External Descriptors
Not available
Data sources
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.
Names and Identifiers
IUPAC Name
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid
INCHI
InChI=1S/C16H15N3O4/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h1-8H,9H2,(H,20,21)(H4,17,18,19)
InChIKey
XTKGXPFBKPYFDW-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1CC(=O)O)OC(=O)C2=CC=C(C=C2)N=C(N)N
Isomeric SMILES
C1=CC(=CC=C1CC(=O)O)OC(=O)C2=CC=C(C=C2)N=C(N)N
PubChem CID
130395
Molecular Weight
313.31
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
313.310 g/mol
XLogP3
1.300
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
6
Exact Mass
313.106 Da
Monoisotopic Mass
313.106 Da
Topological Polar Surface Area
128.000 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
446.000
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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