Phenyl 1,4-Dihydroxy-2-naphthoate - ≥98%(HPLC) , CAS No.54978-55-1

CAS: 54978-55-1 Cat. No.: P160594 Molecular Weight: 280.28 EC Number: 259-419-4 PubChem CID: 604249

GRADE & PURITY ≥98%(HPLC)

Synonyms

1,4-Dihydroxy-2-naphthoic Acid Phenyl Ester | 1,4-dihydroxy-2-phenylnaphthoate | J-503996 | InChI=1/C17H12O4/c18-15-10-14(16(19)13-9-5-4-8-12(13)15)17(20)21-11-6-2-1-3-7-11/h1-10,18-19H | SY053031 | MFCD00075770 | 1,4-Dihydroxy-2-naphtoic acid phenyl este

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 4-Dihydroxy-2-naphthoic Acid Phenyl Ester | 1, 4-dihydroxy-2-phenylnaphthoate | J-503996 | InChI=1/C17H12O4/c18-15-10-14(16(19)13-9-5-4-8-12(13)15)17(20)21-11-6-2-1-3-7-11/h1-10, 18-19H | SY053031 | MFCD00075770 | 1, 4-Dihydroxy-2-naphtoic acid phenyl este

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)OC(=O)C2=C(C3=CC=CC=C3C(=C2)O)O
• IUPAC Name: phenyl 1,4-dihydroxynaphthalene-2-carboxylate
• InChIKey: XDUXGEPGVNWEBQ-UHFFFAOYSA-N
• INCHI: 1S/C17H12O4/c18-15-10-14(16(19)13-9-5-4-8-12(13)15)17(20)21-11-6-2-1-3-7-11/h1-10,18-19H
• Isomeric SMILES: C1=CC=C(C=C1)OC(=O)C2=C(C3=CC=CC=C3C(=C2)O)O
• PubChem CID: 604249
• Molecular Weight: 280.28
• Reaxy-Rn: 20236964

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Naphthols and derivatives Salicylic acid and derivatives Phenol esters Phenoxy compounds Hydroquinones 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - 1-naphthol - Dihydroxybenzoic acid - Salicylic acid or derivatives - Phenol ester - Phenoxy compound - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 153-157℃
• Molecular Weight: 280.270 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 280.074 Da
• Monoisotopic Mass: 280.074 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 364.000
• 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

References

1. Wen-Chao Yu, Yan-Lei Yu, Bing-Cheng Dong, Ze-Yu Wang, Au-Qi Du, Song-Wei Li, Buddha Bahadur Basnet, Xiao-Ze Bao, Xuan-Rong Sun, Xing-Nuo Li, Qi Xuan, Qihao Wu, Hong Wang, Bin Wei.  (2025)  Targeted discovery of aromatic glycosides with dual detoxification effects via a highly customized molecular networking platform.  Cell Chemical Biology,      [PMID:41475338] [10.1016/j.chembiol.2025.12.001]