3-Methoxy-2-naphthoic Acid - ≥98% , CAS No.883-62-5

CAS: 883-62-5 Cat. No.: M158590 Molecular Weight: 202.21 EC Number: 212-932-7

GRADE & PURITY ≥98%

Synonyms

3-methoxy-naphthaline-2-carboxylic acid | NSC36216 | 3-Methoxy-naphthalene-2-carboxylic acid | 3-methoxynaphthalene-2-carboxylic acid | AML0026 | UNII-PK966S8655 | 2-Naphthalenecarboxylic acid, 3-methoxy- | DTXSID9061259 | 2-Naphthoic acid, 3-methoxy- | 3

Storage

Room temperature

Shipped In

Normal

Overview

3-Methoxy-2-naphthoic acid is a naphthoic acid derivative. 3-Methoxy-2-naphthoic acid can be prepared from 3-hydroxy-2-naphthoic acid, via methylation. It undergoes reduction under the following reaction conditions: · in the presence of Li and NH4Cl to afford 1,2,3,4-tetrahydro-2-naphthoic acid · by using Li, NH4Cl and anhydrous FeCl3 to afford 3-methoxy-1, 2-dihydro-2-naphthoic acid · in anhydrous ether, liquid ammonia, lithium wire and anhydrous ethanol to afford 1,2,3,4-tetrahydro-2-naphthoic acid

Specifications

Synonyms

3-methoxy-naphthaline-2-carboxylic acid | NSC36216 | 3-Methoxy-naphthalene-2-carboxylic acid | 3-methoxynaphthalene-2-carboxylic acid | AML0026 | UNII-PK966S8655 | 2-Naphthalenecarboxylic acid, 3-methoxy- | DTXSID9061259 | 2-Naphthoic acid, 3-methoxy- | 3

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184491
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184491
• Canonical Smiles: COC1=CC2=CC=CC=C2C=C1C(=O)O
• IUPAC Name: 3-methoxynaphthalene-2-carboxylic acid
• InChIKey: RTBQQRFTCVDODF-UHFFFAOYSA-N
• INCHI: 1S/C12H10O3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h2-7H,1H3,(H,13,14)
• Isomeric SMILES: COC1=CC2=CC=CC=C2C=C1C(=O)O
• WGK Germany: 3
• Molecular Weight: 202.21
• Reaxy-Rn: 2107917
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2107917&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: O-methoxybenzoic acids and derivatives Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - O-methoxybenzoic acid or derivatives - Anisole - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - 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

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 131-136 °C
• Molecular Weight: 202.210 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 202.063 Da
• Monoisotopic Mass: 202.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 239.000
• 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