Pindolol - Moligand™, ≥98% , CAS No.13523-86-9

CAS: 13523-86-9 Cat. No.: P757882 Formula: C₁₄H₂₀N₂O₂ Molecular Weight: 248.32 EC Number: 236-867-9 PubChem CID: 4828

GRADE & PURITY Moligand™, ≥98%

Synonyms

1-(1H-Indol-4-yloxy)-3-(isopropylamino)-2-propanol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-(1H-Indol-4-yloxy)-3-(isopropylamino)-2-propanol

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

5-HT 1A and 5-HT 1B receptor antagonist (K i and IC 50 values are 8.9 and 6.8 nM at 5-HT 1A and 5-HT 1B receptors, respectively). Partial β 3 adrenoceptor agonist (pEC 50 = 5.11).

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™

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Product Properties

• ALogP: 1.8

Names and Identifiers

• Pubchem Sid: 528770821
• Canonical Smiles: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O
• IUPAC Name: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
• InChIKey: JZQKKSLKJUAGIC-UHFFFAOYSA-N
• INCHI: 1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
• Isomeric SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O
• PubChem CID: 4828
• Molecular Weight: 248.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Alkyl aryl ethers Benzenoids Pyrroles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Alkyl aryl ether - Benzenoid - Pyrrole - Heteroaromatic compound - Secondary alcohol - 1,2-aminoalcohol - Azacycle - Secondary amine - Ether - Secondary aliphatic amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• External Descriptors: indoles - secondary amine

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

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 50 mM and in ethanol to 25 mM (with heating)
• Melt Point(°C): 168 - 172°C
• Molecular Weight: 248.320 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 248.152 Da
• Monoisotopic Mass: 248.152 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 248.000
• 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

1. Lanteng Wang, Jin Wang, Ang Zhang, Xin-an Huang, Hongtao Lei.  (2021)  Two binding epitopes modulating specificity of immunoassay for β-agonist detection: Quantitative structure–activity relationship.  FOOD CHEMISTRY,      [PMID:34537613] [10.1016/j.foodchem.2021.131071]