BX 513 hydrochloride - ≥98% , CAS No.1216540-18-9

CAS: 1216540-18-9 Cat. No.: B274898 Molecular Weight: 481.46 PubChem CID: 56972186

GRADE & PURITY ≥98%

Synonyms

BX 513 HCL | 1216540-18-9 | BX 513 hydrochloride | BX-513 | BCP27909 | 1-Piperidinepentanenitrile,4-(4-chlorophenyl)-4-hydroxy-a,a-diphenyl-,hydrochloride | 4-(4-Chlorophenyl)-4-hydroxy-?,?-diphenyl-1-piperidinepentanenitrile hydrochloride | VUF 2274 | 1-

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

BX 513 HCL | 1216540-18-9 | BX 513 hydrochloride | BX-513 | BCP27909 | 1-Piperidinepentanenitrile, 4-(4-chlorophenyl)-4-hydroxy-a, a-diphenyl-, hydrochloride | 4-(4-Chlorophenyl)-4-hydroxy-?, ?-diphenyl-1-piperidinepentanenitrile hydrochloride | VUF 2274 | 1-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent and selective CCR1 antagonist (IC 50 = 8.4 μM). K i values are 0.04 nM (CCR1) and >10 nM (CCR5, CXCR2 and CXCR4). Displays inverse agonist activity for US28, a HCMV-encoded receptor. Able to produce concentration-dependent inhibition of MIP-1α and

Storage

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.

Action Type

AGONIST

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. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771519
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771519
• Canonical Smiles: C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4.Cl
• IUPAC Name: 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile;hydrochloride
• InChIKey: SSZWNUGWOGONQJ-UHFFFAOYSA-N
• INCHI: 1S/C28H29ClN2O.ClH/c29-26-14-12-25(13-15-26)28(32)17-20-31(21-18-28)19-7-16-27(22-30,23-8-3-1-4-9-23)24-10-5-2-6-11-24;/h1-6,8-15,32H,7,16-21H2;1H
• Isomeric SMILES: C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4.Cl
• PubChem CID: 56972186
• Molecular Weight: 481.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylacetonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylacetonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylacetonitriles
• Alternative Parents: Diphenylmethanes Phenylpiperidines Phenylbutylamines Chlorobenzenes Aralkylamines Aryl chlorides Tertiary alcohols Trialkylamines Nitriles Azacyclic compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylacetonitrile - Diphenylmethane - Phenylpiperidine - Phenylbutylamine - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Piperidine - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carbonitrile - Nitrile - Organoheterocyclic compound - Organohalogen compound - Amine - Hydrochloride - Alcohol - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile.
• 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: Soluble in DMSO to 100 mM and in ethanol to 50 mM
• Molecular Weight: 481.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 480.174 Da
• Monoisotopic Mass: 480.174 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 597.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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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