Methyl 2-(3,4-dimethoxyphenyl)acetate - ≥98% , CAS No.15964-79-1

CAS: 15964-79-1 Cat. No.: M191219 Molecular Weight: 210.23 EC Number: 240-100-3

GRADE & PURITY ≥98%

Synonyms

2-(3,4-Dimethoxyphenyl)ethanoic acid methyl ester | Methyl ester of 3,4-Dimethoxyphenylacetic acid | 1,4-bis[(4-chlorophenyl)-phenylmethyl]piperazine | SC5022 | 3,4-dimethoxyphenyl acetic acid methyl ester | DTXSID5065982 | Homovanillic acid di-methyl der

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Methyl 2-(3,4-dimethoxyphenyl)acetate, a metabolite of RWJ-26240 in vivo, can be identified in plasma, urine and faecal extract. McN5691 (RWJ-26240) is a voltage-sensitive calcium channel blocker

Specifications

Synonyms

2-(3, 4-Dimethoxyphenyl)ethanoic acid methyl ester | Methyl ester of 3, 4-Dimethoxyphenylacetic acid | 1, 4-bis[(4-chlorophenyl)-phenylmethyl]piperazine | SC5022 | 3, 4-dimethoxyphenyl acetic acid methyl ester | DTXSID5065982 | Homovanillic acid di-methyl der

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CC(=O)OC)OC
• IUPAC Name: methyl 2-(3,4-dimethoxyphenyl)acetate
• InChIKey: DILOFCBIBDMHAY-UHFFFAOYSA-N
• INCHI: 1S/C11H14O4/c1-13-9-5-4-8(6-10(9)14-2)7-11(12)15-3/h4-6H,7H2,1-3H3
• Isomeric SMILES: COC1=C(C=C(C=C1)CC(=O)OC)OC
• Molecular Weight: 210.23
• Reaxy-Rn: 2122068
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2122068&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

• Flash Point(°F): 251.6 °F
• Flash Point(°C): 122 °C
• Boil Point(°C): 166 °C/10 mmHg
• Molecular Weight: 210.230 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 210.089 Da
• Monoisotopic Mass: 210.089 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 205.000
• 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