A-68930 hydrochloride - Moligand™, ≥98%(HPLC) , CAS No.130465-39-3

CAS: 130465-39-3 Cat. No.: A166895 Molecular Weight: 307.77

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

A-68930 hydrochloride | CIS-(+/-)-1-(AMINOMETHYL)-3,4-DIHYDRO-3-PHENYL-1H-2-BENZOPYRAN-5,6-DIOL HYDROCHLORIDE | A 68930 hydrochloride | cis-1-(Aminomethyl)-3-phenylisochroman-5,6-diol hydrochloride | A68930 (hydrochloride)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

A68930 hydrochloride, as a dopamine D1 receptor agonist, can be used for the research of bronchiectasis.

Specifications

Synonyms

A-68930 hydrochloride | CIS-(+/-)-1-(AMINOMETHYL)-3, 4-DIHYDRO-3-PHENYL-1H-2-BENZOPYRAN-5, 6-DIOL HYDROCHLORIDE | A 68930 hydrochloride | cis-1-(Aminomethyl)-3-phenylisochroman-5, 6-diol hydrochloride | A68930 (hydrochloride)

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective D1-like dopamine receptor agonist (EC50values are 2.1 and 3910 nM for D1-like and D2-like receptors respectively). Centrally active following systemic administrationin vivo.

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.

Grade

Moligand™

Action Type

AGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1C(OC(C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3.Cl
• IUPAC Name: (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
• InChIKey: PQPGUUQPTSMLKU-YYLIZZNMSA-N
• INCHI: 1S/C16H17NO3.ClH/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10;/h1-7,14-15,18-19H,8-9,17H2;1H/t14-,15-;/m0./s1
• Isomeric SMILES: C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3.Cl
• WGK Germany: 3
• Molecular Weight: 307.77
• Reaxy-Rn: 42632280
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=42632280&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 2-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 2-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzopyrans
• Alternative Parents: Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxacyclic compounds Dialkyl ethers Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzopyran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Dialkyl ether - Ether - Oxacycle - Amine - Primary amine - Hydrochloride - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 15.39, Max Conc. mM: 50
• Sensitivity: Moisture Sensitive
• Molecular Weight: 307.770 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 307.098 Da
• Monoisotopic Mass: 307.098 Da
• Topological Polar Surface Area: 75.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 319.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

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