Poly(hydroxypropyl methacrylate) - crystalline , CAS No.9086-85-5

CAS: 9086-85-5 Cat. No.: P477445

GRADE & PURITY crystalline

Synonyms

2-hydroxy-3-propyl methacrylate | Acryester HP | NCGC00260080-01 | Hydroxypropyl methacrylate, mixture of isomers | W-100292 | 2-hydroxy-n-propyl methacrylate | DSSTox_GSID_25934 | DSSTox_RID_78619 | DSSTox_GSID_27936 | NCGC00258784-01 | .beta.-hydroxypro

Storage

Room temperature

Overview

Description

Preparation instructions

Form

Water-swellable polymer. Hydrogel.

Principle

Specifications

Synonyms

2-hydroxy-3-propyl methacrylate | Acryester HP | NCGC00260080-01 | Hydroxypropyl methacrylate, mixture of isomers | W-100292 | 2-hydroxy-n-propyl methacrylate | DSSTox_GSID_25934 | DSSTox_RID_78619 | DSSTox_GSID_27936 | NCGC00258784-01 | .beta.-hydroxypro

Specifications & Purity

crystalline

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(COC(=O)C(=C)C)O
• IUPAC Name: 2-hydroxypropyl 2-methylprop-2-enoate
• InChIKey: VHSHLMUCYSAUQU-UHFFFAOYSA-N
• INCHI: 1S/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3
• Isomeric SMILES: CC(COC(=O)C(=C)C)O
• Reaxy-Rn: 1752228
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752228&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 esters
          • Level6 Alpha,beta-unsaturated carboxylic esters
            • Level7 Enoate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters - Alpha,beta-unsaturated carboxylic esters
• Direct Parent: Enoate esters
• Alternative Parents: Secondary alcohols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enoate ester - Secondary alcohol - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.
• External Descriptors: enoate ester

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)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 144.170 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 144.079 Da
• Monoisotopic Mass: 144.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 140.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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