Calindol hydrochloride - Moligand™,≥98% , CAS No.729610-18-8

CAS: 729610-18-8 Cat. No.: C337240 Molecular Weight: 336.86 EC Number: 110-159-9

GRADE & PURITY Moligand™, ≥98%

Synonyms

(1R)-N-(1H-indol-2-ylmethyl)-1-naphthalen-1-ylethanamine;hydrochloride | (1R)-N-[(1H-Indol-2-yl)methyl]-1-(naphthalen-1-yl)ethan-1-amine--hydrogen chloride (1/1) | (R)-2-[[[1-(1-Naphthyl)ethyl]amino]methyl]-1H-indole Hydrochloride | AS-57849 | AKOS0302545

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Calindol hydrochloride is a new calcimimetic compound acting at the calcium sensing receptor. It is a positive allosteric modulator of the human Ca|2+|receptor which activates an extracellular ligand-binding domain-deleted, Rhodopsin-like, seven-transmembrane structure in the absence of Ca|2+|.

Specifications

Synonyms

(1R)-N-(1H-indol-2-ylmethyl)-1-naphthalen-1-ylethanamine;hydrochloride | (1R)-N-[(1H-Indol-2-yl)methyl]-1-(naphthalen-1-yl)ethan-1-amine--hydrogen chloride (1/1) | (R)-2-[[[1-(1-Naphthyl)ethyl]amino]methyl]-1H-indole Hydrochloride | AS-57849 | AKOS0302545

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C1=CC=CC2=CC=CC=C21)NCC3=CC4=CC=CC=C4N3.Cl
• IUPAC Name: (1R)-N-(1H-indol-2-ylmethyl)-1-naphthalen-1-ylethanamine;hydrochloride
• InChIKey: KFILKQPBQZIRST-XFULWGLBSA-N
• INCHI: 1S/C21H20N2.ClH/c1-15(19-11-6-9-16-7-2-4-10-20(16)19)22-14-18-13-17-8-3-5-12-21(17)23-18;/h2-13,15,22-23H,14H2,1H3;1H/t15-;/m1./s1
• Isomeric SMILES: C[C@H](C1=CC=CC2=CC=CC=C21)NCC3=CC4=CC=CC=C4N3.Cl
• Molecular Weight: 336.86
• Reaxy-Rn: 24217424
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24217424&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Indoles Aralkylamines Substituted pyrroles Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Indole - Indole or derivatives - Aralkylamine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Secondary aliphatic amine - Azacycle - Secondary amine - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Hydrochloride - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: Soluble in Chloroform and Methanol
• Sensitivity: Moisture sensitive
• Melt Point(°C): 208-210° C (dec.)
• Molecular Weight: 336.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 336.139 Da
• Monoisotopic Mass: 336.139 Da
• Topological Polar Surface Area: 27.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 382.000
• 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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