AN-9 - ≥95% , CAS No.122110-53-6

CAS: 122110-53-6 Cat. No.: A338044 Molecular Weight: 202.25 Beilstein Registry Number: 4861411

GRADE & PURITY ≥95%

Synonyms

AN-9;Pivalyloxymethyl butyrate | butanoyloxymethyl 2,2-dimethylpropanoate | Pivalyloxymethyl butyrate | Butanoic acid, (2,2-dimethyl-1-oxopropoxy)methyl ester | AN-9 | BRN 4861411 | Pivanex | UNII-55VNK5440P | pivaloyloxymethylbutyrate | AN 9 | F72881 | A

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

AN-9 is an HDAC inhibitor with antimetastic and antiangiogenic properties. AN-9 is theorized to reduce vascularization and the expression of bFGF and HIF-1

Specifications

Synonyms

AN-9;Pivalyloxymethyl butyrate | butanoyloxymethyl 2, 2-dimethylpropanoate | Pivalyloxymethyl butyrate | Butanoic acid, (2, 2-dimethyl-1-oxopropoxy)methyl ester | AN-9 | BRN 4861411 | Pivanex | UNII-55VNK5440P | pivaloyloxymethylbutyrate | AN 9 | F72881 | A

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Pivanex (AN-9), a derivative of Butyric acid, is an orally active HDAC inhibitor. Pivanex down-regulates bcr-abl protein and enhances apoptosis. Pivanex has antimetastic and antiangiogenic properties.

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

INHIBITOR

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488183405
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183405
• Canonical Smiles: CCCC(=O)OCOC(=O)C(C)(C)C
• IUPAC Name: butanoyloxymethyl 2,2-dimethylpropanoate
• InChIKey: GYKLFBYWXZYSOW-UHFFFAOYSA-N
• INCHI: 1S/C10H18O4/c1-5-6-8(11)13-7-14-9(12)10(2,3)4/h5-7H2,1-4H3
• Isomeric SMILES: CCCC(=O)OCOC(=O)C(C)(C)C
• Molecular Weight: 202.25
• Beilstein: 4861411
• Reaxy-Rn: 4861411
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4861411&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Acylals Dicarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acylal - Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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

Associated Targets(Human)

HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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MES-SA (905 Activities)

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PC-3 (62116 Activities)

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MIA PaCa-2 (5949 Activities)

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Associated Targets(non-human)

B16 (5829 Activities)

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WEHI (120 Activities)

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3LLD122 (4 Activities)

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B16-F10 (4610 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (≥10 mg/ml).
• Refractive Index: n20D1.43 (Predicted)
• Boil Point(°C): 88-93° C at 2 mmHg
• Melt Point(°C): -53.20° C (Predicted)
• Molecular Weight: 202.250 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 202.121 Da
• Monoisotopic Mass: 202.121 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 203.000
• 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