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1-Hydroxy-4-(4-nitrophenoxy)-2-naphthoic acid - ≥95%, high purity , CAS No.21894-06-4
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Naphthalenes
Subclass
Naphthalenecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Naphthalenecarboxylic acids
Alternative Parents
Diarylethers Naphthols and derivatives Salicylic acid and derivatives Nitrobenzenes Nitroaromatic compounds Phenoxy compounds Phenol ethers Vinylogous acids Organic oxoazanium compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
2-naphthalenecarboxylic acid - Diaryl ether - 1-naphthol - Hydroxybenzoic acid - Salicylic acid or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Monocyclic benzene moiety - Vinylogous acid - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
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.
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
1-hydroxy-4-(4-nitrophenoxy)naphthalene-2-carboxylic acid
INCHI
InChI=1S/C17H11NO6/c19-16-13-4-2-1-3-12(13)15(9-14(16)17(20)21)24-11-7-5-10(6-8-11)18(22)23/h1-9,19H,(H,20,21)
InChIKey
DBNQZGPCPCXGCX-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)OC3=CC=C(C=C3)[N+](=O)[O-]
Isomeric SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)OC3=CC=C(C=C3)[N+](=O)[O-]
Alternate CAS
21894-06-4
PubChem CID
89091
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
325.270 g/mol
XLogP3
4.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
3
Exact Mass
325.059 Da
Monoisotopic Mass
325.059 Da
Topological Polar Surface Area
113.000 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
470.000
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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