NAD 299 hydrochloride - Moligand™, ≥98%(HPLC) , CAS No.184674-99-5

CAS: 184674-99-5 Cat. No.: N288009 Molecular Weight: 354.85 PubChem CID: 90488823

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

(3R)-3-(Dicyclobutylamino)-8-fluoro-3,4-dihydro-2H-1-benzopyran-5-carboxamide hydrochloride | Robalzotan hydrochloride | NAD-​299 hydrochloride

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Robalzotan hydrochloride (NAD-​299 hydrochloride) is a potent and selective 5-Hydroxytryptamine 1A (5-HT1A) inhibitor. Robalzotan hydrochloride increases the firing rate of 5-HT cells. Robalzotan hydrochloride induces 5-HT1A receptor occupancy. Robalzotan hydrochloride has the potential for the research of a cholinergic deficit in the central -nervous system

Specifications

Synonyms

(3R)-3-(Dicyclobutylamino)-8-fluoro-3, 4-dihydro-2H-1-benzopyran-5-carboxamide hydrochloride | Robalzotan hydrochloride | NAD-​299 hydrochloride

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Selective, high affinity 5-HT1Areceptor antagonist (Ki= 0.6 nMin vitro). Enhances the action of selective 5-HT reuptake inhibitors and reversescitalopram-induced inhibition of serotonergic cell firing.

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504772601
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772601
• Canonical Smiles: C1CC(C1)N(C2CCC2)C3CC4=C(C=CC(=C4OC3)F)C(=O)N.Cl
• IUPAC Name: (3R)-3-[di(cyclobutyl)amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride
• InChIKey: GSZJANKLCPHEEX-BTQNPOSSSA-N
• INCHI: 1S/C18H23FN2O2.ClH/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12;/h7-8,11-13H,1-6,9-10H2,(H2,20,22);1H/t13-;/m1./s1
• Isomeric SMILES: C1CC(C1)N([C@@H]2CC3=C(C=CC(=C3OC2)F)C(=O)N)C4CCC4.Cl
• PubChem CID: 90488823
• Molecular Weight: 354.85

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: 4-halobenzoic acids and derivatives Aralkylamines Alkyl aryl ethers Aryl fluorides Trialkylamines Primary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 1-benzopyran - Alkyl aryl ether - Aralkylamine - Aryl fluoride - Aryl halide - Benzenoid - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Ether - Carboxylic acid derivative - Oxacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - 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: 35.48, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 35.48, Max Conc. mM: 100
• Sensitivity: Moisture sensitive；Light sensitive
• Molecular Weight: 354.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 354.151 Da
• Monoisotopic Mass: 354.151 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 438.000
• 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: 2

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