(2S,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine dihydrochloride - ≥99%(HPLC) , CAS No.145148-39-6

CAS: 145148-39-6 Cat. No.: C286577 Molecular Weight: 369.33 EC Number: 802-753-8 PubChem CID: 68466923

GRADE & PURITY ≥99%(HPLC)

Synonyms

(2S,3S)-N-(2-Methoxybenzyl)-2-phenylpiperidin-3-amine dihydrochloride | 3-Piperidinamine, N-[(2-methoxyphenyl)methyl]-2-phenyl-, (Hydrochloride) (1:2), (2S,3S)- | (2s,3s)-3-(2-methoxybenzylamino)-2-phenylpiperidine dihydrochloride | CP 99994 dihydrochlori

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(2S, 3S)-N-(2-Methoxybenzyl)-2-phenylpiperidin-3-amine dihydrochloride | 3-Piperidinamine, N-[(2-methoxyphenyl)methyl]-2-phenyl-, (Hydrochloride) (1:2), (2S, 3S)- | (2s, 3s)-3-(2-methoxybenzylamino)-2-phenylpiperidine dihydrochloride | CP 99994 dihydrochlori

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

High affinity NK1antagonist (Ki= 0.145 nMin vitro). Also displays highex vivobinding potency in gerbil striatum (IC50= 36.8 nM). Attenuates endothelium-dependent contraction induced by substance P.

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.

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: COC(C=CC=C3)=C3CN[C@@H]1[C@H]([C@]2=CC=CC=C2)NCCC1.Cl.Cl
• InChIKey: WNHRFWPLRATIDT-FFUVTKDNSA-N
• Isomeric SMILES: COC1=CC=CC=C1CN[C@H]2CCCN[C@H]2C3=CC=CC=C3.Cl.Cl
• PubChem CID: 68466923
• Molecular Weight: 369.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Azacycle - Secondary amine - Ether - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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: 36.93, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 18.47, Max Conc. mM: 50
• Sensitivity: Moisture sensitive
• Molecular Weight: 369.300 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 368.142 Da
• Monoisotopic Mass: 368.142 Da
• Topological Polar Surface Area: 33.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 317.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

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