NAS-181 - ≥97% , CAS No.1217474-40-2

CAS: 1217474-40-2 Cat. No.: N288858 Formula: C₁₉H₂₆N₂O₄•2CH₃SO₃H Molecular Weight: 538.63 PubChem CID: 45073445

GRADE & PURITY ≥97%

Synonyms

SR-01000597970 | NAS-181 dimesylate | (2R)-2-[[[3-(4-Morpholinylmethyl)-2H-1-benzopyran-8-yl]oxy]methyl]morpholine dimethanesulfonate | 1217474-40-2 | NAS-181 (dimesylate) | MS-29936 | SR-01000597970-1 | HY-103156 | methanesulfonic acid;(2R)-2-[[3-(morpho

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

NAS181 is a potent and selective antagonist of rat 5-HT1B receptor, with a Ki of 47 nM. NAS181 shows 13-fold selectivity for r5-HT1B over bovine 5-HT1B receptor (Ki=630 nM). NAS181 increases the 5-HT turnover and the synaptic concentration of 5-HT by inhibiting terminal r5-HT1B autoreceptors.

Specifications

Synonyms

SR-01000597970 | NAS-181 dimesylate | (2R)-2-[[[3-(4-Morpholinylmethyl)-2H-1-benzopyran-8-yl]oxy]methyl]morpholine dimethanesulfonate | 1217474-40-2 | NAS-181 (dimesylate) | MS-29936 | SR-01000597970-1 | HY-103156 | methanesulfonic acid;(2R)-2-[[3-(morpho

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Potent, selective antagonist at the rat 5-HT1Breceptor (Ki= 47 nM). Increases synthesis and metabolism of 5-HT in the brain following systemic administration and improves passive avoidance retention performancein vivo. Increases subthalamic nucleus-trigge

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

ANTAGONIST

Purity

≥97%

Names and Identifiers

Canonical Smiles

CS(=O)(=O)O.CS(=O)(=O)O.C1COC(CN1)COC2=CC=CC3=C2OCC(=C3)CN4CCOCC4

IUPAC Name

methanesulfonic acid;(2R)-2-[[3-(morpholin-4-ylmethyl)-2H-chromen-8-yl]oxymethyl]morpholine

InChIKey

WMRMIRRDPBKNMY-ZEECNFPPSA-N

INCHI

1S/C19H26N2O4.2CH4O3S/c1-2-16-10-15(12-21-5-8-22-9-6-21)13-25-19(16)18(3-1)24-14-17-11-20-4-7-23-17;2*1-5(2,3)4/h1-3,10,17,20H,4-9,11-14H2;2*1H3,(H,2,3,4)/t17-;;/m1../s1

Isomeric SMILES

CS(=O)(=O)O.CS(=O)(=O)O.C1CO[C@H](CN1)COC2=CC=CC3=C2OCC(=C3)CN4CCOCC4

PubChem CID

45073445

Molecular Weight

538.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Phenol ethers Alkyl aryl ethers Morpholines Sulfonyls Organosulfonic acids Methanesulfonates Alkanesulfonic acids Trialkylamines Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: 1-benzopyran - Phenol ether - Alkyl aryl ether - Morpholine - Oxazinane - Benzenoid - Methanesulfonate - Organic sulfonic acid or derivatives - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-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 1-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

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 53.86, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 53.86, Max Conc. mM: 100
• Sensitivity: Moisture sensitive
• Molecular Weight: 538.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 5
• Exact Mass: 538.165 Da
• Monoisotopic Mass: 538.165 Da
• Topological Polar Surface Area: 178.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 545.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 3

XLogP3

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.