3,7-dihydroxy-2-naphthoic acid - ≥95%(HPLC) , CAS No.83511-07-3

CAS: 83511-07-3 Cat. No.: D134747 Molecular Weight: 204.18 Beilstein Registry Number: 10(3)1936 EC Number: 628-097-0

GRADE & PURITY ≥95%(HPLC)

Synonyms

SCHEMBL124773 | BDBM50379183 | AC-10857 | SR-01000883718-1 | DS-18250 | FT-0641906 | 3,7-Dihydroxy-2-naphthoic acid, 95% | MFCD00010253 | 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID | BP-12429 | AKOS015856275 | A840595 | DTXSID30352988 | H10875 | Z15089162

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Overview

It served as a substrate for the enzyme NcsB1 (an O-methyltransferase involved in the biosynthesis of the enediyne antitumor antibiotic neocarzinostatin) in the NcsB1-catalyzed O-methylation of 2,7-dihydroxy-5-methyl-1-naphthoic acid.
It was used in the synthesis of 3-hydroxy-7-methoxy-2-naphthoic acid.

Specifications

Synonyms

SCHEMBL124773 | BDBM50379183 | AC-10857 | SR-01000883718-1 | DS-18250 | FT-0641906 | 3, 7-Dihydroxy-2-naphthoic acid, 95% | MFCD00010253 | 3, 7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID | BP-12429 | AKOS015856275 | A840595 | DTXSID30352988 | H10875 | Z15089162

Specifications & Purity

≥95%(HPLC)

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥95%(HPLC)

Names and Identifiers

• Pubchem Sid: 504760050
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760050
• Canonical Smiles: C1=CC(=CC2=CC(=C(C=C21)O)C(=O)O)O
• IUPAC Name: 3,7-dihydroxynaphthalene-2-carboxylic acid
• InChIKey: QMWOUSYSNFCKAZ-UHFFFAOYSA-N
• INCHI: 1S/C11H8O4/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,12-13H,(H,14,15)
• Isomeric SMILES: C1=CC(=CC2=CC(=C(C=C21)O)C(=O)O)O
• WGK Germany: 3
• Molecular Weight: 204.18
• Beilstein: 10(3)1936
• Reaxy-Rn: 3288005
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3288005&ln=

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 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - 2-naphthol - Salicylic acid or derivatives - Hydroxybenzoic acid - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen 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.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 204.180 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 204.042 Da
• Monoisotopic Mass: 204.042 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 253.000
• 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. Hongxing Yang, Wangjin Yang, Shiwei Lai, Fu Li, Shaojie Yang, Chong Han.  (2025)  NO2-promoted heterogeneous photochemical oxidation of SO2 to sulfates on brown carbon.  ENVIRONMENTAL POLLUTION,      [PMID:40373865] [10.1016/j.envpol.2025.126450]