7-Hydroxymethyl-12-methylbenz[a]anthracene

Base Information

• Chemical Name: 7-Hydroxymethyl-12-methylbenz[a]anthracene
• CAS No.: 568-75-2
• Molecular Formula: C20H16 O
• Molecular Weight: 272.36
• DSSTox Substance ID: DTXSID20205353
• Nikkaji Number: J1.621G
• Wikidata: Q27156070
• Mol file: 568-75-2.mol

Synonyms:7-HM-12-MBA;7-hydroxymethyl-12-methylbenz(a)anthracene

Chemical Property of 7-Hydroxymethyl-12-methylbenz[a]anthracene

Chemical Property:

• Vapor Pressure: 8.45E-12mmHg at 25°C
• Melting Point: 162-163 °C
• Refractive Index: 1.6700 (estimate)
• Boiling Point: 523.8°C at 760 mmHg
• PKA: 14.38±0.10(Predicted)
• Flash Point: 225.9°C
• PSA: 20.23000
• Density: 1.227g/cm³
• LogP: 4.94690
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 272.120115130
• Heavy Atom Count: 21
• Complexity: 365

Purity/Quality:

99% ^*data from raw suppliers

7-HYDROXYMETHYL-12-METHYLBENZ(A)ANTHRACENE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(=C(C3=CC=CC=C13)CO)C=CC4=CC=CC=C42

Technology Process of 7-Hydroxymethyl-12-methylbenz[a]anthracene

There total 3 articles about 7-Hydroxymethyl-12-methylbenz[a]anthracene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

7,12-dimethyl-1,2-benzanthracene (57-97-6) → [3H]-7-Hydroxymethyl-12-methylbenz[a]anthracene (568-75-2) + 7,12-epidioxy-7,12-dihydro-7,12-dimethylbenzanthracene (2518-01-6)

Guidance literature:

With oxygen; In octane; Product distribution; Irradiation; Oxidative degradation,initiated Co⁶⁰ source(1-5 W/kg) ;other solvents;relative values k/ko (ko = benzopyrene);

Reference yield:

7-iodomethyl-12-methylbenz[a]anthracene (27018-50-4) → [3H]-7-Hydroxymethyl-12-methylbenz[a]anthracene (568-75-2)

Guidance literature:

With sodium carbonate; silver carbonate; In 1,4-dioxane; Heating;

DOI:10.1021/jm00317a040

Reference yield:

→ [3H]-7-Hydroxymethyl-12-methylbenz[a]anthracene (568-75-2)

Guidance literature:

Hydrolyse der 12-Acetoxymethylverb.;

upstream raw materials:

7,12-dimethyl-1,2-benzanthracene

7-iodomethyl-12-methylbenz[a]anthracene

Downstream raw materials:

7-(Chloromethyl)-12-methylbenzanthracene

7-Bromomethyl-12-methylbenzanthracen

7-sulfoxymethyl-12-methylbenz[a]anthracene

Refernces

Influence of substrate structure on the catalytic efficiency of hydroxysteroid sulfotransferase STa in the sulfation of alcohols

10.1021/tx950065t

The research investigates the quantitative relationships between substrate structure and the catalytic activity of sulfotransferase a (STa), an enzyme that catalyzes the formation of sulfuric acid esters from alcohols. The study aims to understand the specificity of STa for various alcohols, including both endogenous and xenobiotic compounds. Key chemicals involved in the research include benzyl alcohol and a series of benzylic alcohols substituted with n-alkyl groups (CnH2n+1, where n ranges from 1 to 8), primary n-alkanols (CnH2n+1OH, where n ranges from 3 to 16), and various other alcohols such as cholesterol, dehydroepiandrosterone (DHEA), and several phenols. The researchers also used 7-(hydroxymethyl)-12-methylbenz[a]anthracene (HMBA) to study the enzyme's activity with a carcinogenic compound. The study employed methods such as purification of STa, determination of kinetic constants (kcat/Km values), and molecular modeling to analyze the influence of substrate hydrophobicity and steric effects on the catalytic efficiency of STa. The findings revealed that hydrophobicity of the substrate is a major factor contributing to the catalytic efficiency, with optimal catalytic efficiency observed for certain chain lengths of aliphatic alcohols and benzylic alcohols. The study also highlighted limitations in substrate size and the importance of steric effects, providing insights into the enzyme's specificity for different alcohols.

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