Melatonin-d4 - ≥98 atom% D,≥98% , CAS No.66521-38-8

CAS: 66521-38-8 Cat. No.: M304327 Formula: C₁₃H₁₂D₄N₂O₂ Molecular Weight: 236.3

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

N-(2-(5-Methoxy-1H-indol-3-yl)ethyl-1,1,2,2-d4)acetamide | HY-B0075S | 5-Methoxy-N-acetyltryptamine-d4 | N-[2-(5-methoxy-1H-indol-3-yl)(1,1,2,2-?H?)ethyl]acetamide | Melatonin-d4 | Melatonin D4 | N-Acetyl-5-methoxytryptamine-alpha,alpha,beta,beta-d4, 98 a

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Application：

Hormone; mediates photoperiodicity in mammals; inhibits cerebellar nitric oxide synthetase; peroxynitrite scavenger. Melatonin has complex effects on apoptotic pathways, inhibiting apoptosis in immune cells and neurons but enhancing apoptotic cell death of cancer cells. Inhibits proliferation/metastasis of breast cancer cells by inhibiting estrogen receptor action.

Specifications

Synonyms

N-(2-(5-Methoxy-1H-indol-3-yl)ethyl-1,1,2,2-d4)acetamide | HY-B0075S | 5-Methoxy-N-acetyltryptamine-d4 | N-[2-(5-methoxy-1H-indol-3-yl)(1,1,2,2-?H?)ethyl]acetamide | Melatonin-d4 | Melatonin D4 | N-Acetyl-5-methoxytryptamine-alpha,alpha,beta,beta-d4, 98 a

Specifications & Purity

≥98 atom% D,≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

MODULATOR

Purity

≥98 atom% D,≥98%

Names and Identifiers

• Pubchem Sid: 504767076
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767076
• Canonical Smiles: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
• IUPAC Name: N-[1,1,2,2-tetradeuterio-2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• InChIKey: DRLFMBDRBRZALE-NZLXMSDQSA-N
• INCHI: 1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)/i5D2,6D2
• Isomeric SMILES: [2H]C([2H])(C1=CNC2=C1C=C(C=C2)OC)C([2H])([2H])NC(=O)C
• Molecular Weight: 236.3
• Reaxy-Rn: 205542
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=205542&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Acetamides
            • Level7 N-acetyl-2-arylethylamines

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides - Acetamides
• Direct Parent: N-acetyl-2-arylethylamines
• Alternative Parents: 3-alkylindoles Anisoles Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acetyl-2-arylethylamine - 3-alkylindole - Indole - Indole or derivatives - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. These are compounds containing an acetamide group that is N-linked to an arylethylamine.
• 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

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• x_flash_point_drop_centigrade: 263.951°C
• x_boil_point_char: 512.831°C at 760 mmHg
• x_melt_point_char: 104-107°C
• Molecular Weight: 236.300 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 236.146 Da
• Monoisotopic Mass: 236.146 Da
• Topological Polar Surface Area: 54.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 270.000
• Isotope Atom Count: 4
• 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

Frequently Asked Questions

What is the purity of this product?

This product is isotopically enriched to ≥98 atom% deuterium. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 66521-38-8, the molecular formula is C13H12D4N2O2, and the molecular weight is 236.3 g/mol. InChIKey DRLFMBDRBRZALE-NZLXMSDQSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.