GRADE & PURITY ≥98%(HPLC)

Synonyms

BMY-14802 (hydrochloride) | SR-01000597742 | AKOS024456598 | SR-01000597742-1 | 1-(4-Fluorophenyl)-4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)butan-1-ol hydrochloride | 1-(4-Fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol--hydrogen c

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

BMY-14802 (hydrochloride) | SR-01000597742 | AKOS024456598 | SR-01000597742-1 | 1-(4-Fluorophenyl)-4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)butan-1-ol hydrochloride | 1-(4-Fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol--hydrogen c

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

A potent sigma receptor antagonist with moderate to weak affinity for 5-HT1A and α1 receptors (IC50 = 112 nM).

Storage

Room temperature, Desiccated

Shipped In

Normal

Action Type

AGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488194294
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194294
• Canonical Smiles: C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=NC=C(C=N3)F.Cl
• IUPAC Name: 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride
• InChIKey: NIBVEFRJDFVQLM-UHFFFAOYSA-N
• INCHI: 1S/C18H22F2N4O.ClH/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18;/h3-6,12-13,17,25H,1-2,7-11H2;1H
• Isomeric SMILES: C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=NC=C(C=N3)F.Cl
• PubChem CID: 3086514
• Molecular Weight: 384.86

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Phenylbutylamines Dialkylarylamines Aminopyrimidines and derivatives N-alkylpiperazines Aralkylamines Halopyrimidines Fluorobenzenes Aryl fluorides Heteroaromatic compounds Trialkylamines Secondary alcohols Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols Hydrochlorides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylbutylamine - Dialkylarylamine - Aminopyrimidine - Fluorobenzene - Halobenzene - Halopyrimidine - N-alkylpiperazine - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Azacycle - Alcohol - Organofluoride - Organohalogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Aromatic alcohol - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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: 9.62, Max Conc. mM: 25
• Molecular Weight: 384.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 384.153 Da
• Monoisotopic Mass: 384.153 Da
• Topological Polar Surface Area: 52.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 379.000
• 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: 2

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