trans-Aconitic acid - Moligand™, ≥98% , CAS No.4023-65-8

CAS: 4023-65-8 Cat. No.: T130072 Formula: C₆H₆O₆ Peso molecolare: 174.11 Beilstein Registry Number: 1725830 Numero EC: 223-688-6

GRADE & PURITY Moligand™, ≥98%

Synonyms

s3090 | trans Aconitic acid | SR-05000002405-1 | transaconitic acid | trans-Aconitic acid | A824996 | trans-1-Propene-1,2,3-tricarboxylic acid | trans-Aconitic acid, 98% | (E)-Aconitic acid | 1-Propene-1,3-tricarboxylic acid, (E)- | trans-Aconitate | (1E)

Storage

Room temperature

Shipped In

Normal

Panoramica

Trans-Aconitic acid is inhibitor of the tricarboxylic acid cycle。 Trans-Aconitic acid was used in synthesis of aconitate esters. It may be used for cross-linking polyvinyl alcohol film for preparing composite nanofiltration membranes.

Specifications

Sinonimi

s3090 | trans Aconitic acid | SR-05000002405-1 | transaconitic acid | trans-Aconitic acid | A824996 | trans-1-Propene-1,2,3-tricarboxylic acid | trans-Aconitic acid, 98% | (E)-Aconitic acid | 1-Propene-1,3-tricarboxylic acid, (E)- | trans-Aconitate | (1E)

Specifiche e purezza

Moligand™, ≥98%

Meccanismi biochimici e fisiologici

Antimicrobial agent that blocks the transformation of Leishmania donovani amastigotes to prostigotes.

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Grado

Moligand™

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488189824

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189824

Sorrisi canonici

C(C(=CC(=O)O)C(=O)O)C(=O)O

IUPAC Name

(E)-prop-1-ene-1,2,3-tricarboxylic acid

InChIKey

GTZCVFVGUGFEME-HNQUOIGGSA-N

INCHI

1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

Isomeri SMILES

C(/C(=C\C(=O)O)/C(=O)O)C(=O)O

WGK Germania

3

Peso molecolare

174.11

Beilstein

1725830

Reaxy-Rn

1725828

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1725828&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• External Descriptors: aconitic acid

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

Obiettivi associati (umani)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ACLY Tclin ATP-citrate synthase (168 Activities)

Discover Target: ACLY

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Obiettivi associati (non umani)

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in water at 20°C 400g/L. Slightly soluble in ether.
• Punto di fusione (°C): 190°C
• Peso molecolare: 174.110 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 174.016 Da
• Monoisotopic Mass: 174.016 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 251.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Domande frequenti

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 room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 4023-65-8, the molecular formula is C6H6O6, and the molecular weight is 174.11 g/mol. InChIKey GTZCVFVGUGFEME-HNQUOIGGSA-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.