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Methyl orsellinate - ≥98%, high purity , CAS No.3187-58-4

COA COA
    Grade & Purity:
  • ≥98%
  • Cas Number:  3187-58-4
  • Molecular Weight:  182.17
  • PubChem CID: 76658
In stock
Item Number
M694554
Grouped product items
SKU Size
Availability
 Price Qty
M694554-50mg
50mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$260.90
M694554-100mg
100mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$462.90
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Bulk Order  SDS  DATASHEET  Specification Sheet
View related series
Fungal (844) Lipid metabolism (1912)

Basic Description

Specifications & Purity ≥98%

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Benzenoids
Class Benzene and substituted derivatives
Subclass Benzoic acids and derivatives
Intermediate Tree Nodes Benzoic acid esters - p-Hydroxybenzoic acid esters
Direct Parent p-Hydroxybenzoic acid alkyl esters
Alternative Parents o-Hydroxybenzoic acid esters  Salicylic acid and derivatives  Resorcinols  Meta cresols  Benzoyl derivatives  Toluenes  1-hydroxy-4-unsubstituted benzenoids  1-hydroxy-2-unsubstituted benzenoids  Vinylogous acids  Methyl esters  Monocarboxylic acids and derivatives  Organooxygen compounds  Organic oxides  Hydrocarbon derivatives  
Molecular Framework Aromatic homomonocyclic compounds
Substituents P-hydroxybenzoic acid alkyl ester - O-hydroxybenzoic acid ester - Dihydroxybenzoic acid - Salicylic acid or derivatives - Benzoyl - M-cresol - Resorcinol - Toluene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Description This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
External Descriptors hydroxybenzoic acid

Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Nannizzia gypsea (2039 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Echinochloa crus-galli (3685 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Cryptococcus neoformans (21258 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Candida albicans (78123 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Vero (26788 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Amaranthus hypochondriacus (68 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

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 methyl 2,4-dihydroxy-6-methylbenzoate
INCHI InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3
InChIKey NCCWCZLEACWJIN-UHFFFAOYSA-N
Smiles CC1=CC(=CC(=C1C(=O)OC)O)O
Isomeric SMILES CC1=CC(=CC(=C1C(=O)OC)O)O
Alternate CAS 3187-58-4
PubChem CID 76658
MeSH Entry Terms methyl orsellinate
Molecular Weight 182.17

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Molecular Weight 182.170 g/mol
XLogP3 2.000
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 2
Exact Mass 182.058 Da
Monoisotopic Mass 182.058 Da
Topological Polar Surface Area 66.800 Ų
Heavy Atom Count 13
Formal Charge 0
Complexity 192.000
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

Solution Calculators

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