Monoethyl phthalate-d4 - ≥98% , CAS No.1219806-03-7

CAS: 1219806-03-7 Cat. No.: M650098 Summenformel: C₁₀H₆D₄O₄ Molekulargewicht: 198.21

GRADE & PURITY ≥98%

Synonyms

DTXSID30858132 | MONO-ETHYL PHTHALATE-3,4,5,6-D4 | HY-133668S | 2-(Ethoxycarbonyl)(~2~H_4_)benzoic acid | 2-(ethoxycarbonyl)(?H?)benzoic acid | 1219806-03-7 | Monoethyl Phthalate-d4 | 2,3,4,5-tetradeuterio-6-ethoxycarbonylbenzoic acid | D99282

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Monoethyl phthalate-d 4 is the deuterium labeled Monoethyl phthalate.Monoethyl phthalate is a metabolite of diethyl phthalate. Monoethyl phthalate acts as a urinary biomarker of phthalates exposure indicating the risks of thyroid cancer and benign nodule.

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyme

DTXSID30858132 | MONO-ETHYL PHTHALATE-3,4,5,6-D4 | HY-133668S | 2-(Ethoxycarbonyl)(~2~H_4_)benzoic acid | 2-(ethoxycarbonyl)(?H?)benzoic acid | 1219806-03-7 | Monoethyl Phthalate-d4 | 2,3,4,5-tetradeuterio-6-ethoxycarbonylbenzoic acid | D99282

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

Monoethyl phthalate-d 4 is the deuterium labeled Monoethyl phthalate. Monoethyl phthalate is a metabolite of diethyl phthalate. Monoethyl phthalate acts as a urinary biomarker of phthalates exposure indicating the risks of thyroid cancer and benign nod

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)C1=CC=CC=C1C(=O)O
• IUPAC Name: 2,3,4,5-tetradeuterio-6-ethoxycarbonylbenzoic acid
• InChIKey: YWWHKOHZGJFMIE-LNFUJOGGSA-N
• INCHI: 1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)/i3D,4D,5D,6D
• Isomere SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCC)[2H])[2H]
• Molekulargewicht: 198.21
• Reaxy-Rn: 1956404
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1956404&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoic acids Benzoyl derivatives Carboxylic acid esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoic acid - Benzoyl - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 198.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 198.083 Da
• Monoisotopic Mass: 198.083 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

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 1219806-03-7, the molecular formula is C10H6D4O4, and the molecular weight is 198.21 g/mol. InChIKey YWWHKOHZGJFMIE-LNFUJOGGSA-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.