(3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol - ≥98% , CAS No.105812-81-5

CAS: 105812-81-5 Cat. No.: S302147 Peso molecular: 223.29 Número EC: 406-030-4

GRADE & PURITY ≥98%

Synonyms

(-)TRANS-4R-(4-FLUOROPHENYL)-3S-HYDROXYMETHYL-1-METHYLPIPERIDINE | AKOS015895971 | DTXSID90909750 | IDR7471BR7 | PIPERIDINEMETHANOL, 4-(4-FLUOROPHENYL)-1-METHYL-, (3R,4S)-REL- | FS-3020 | PAROXOL, TRANS-(+/-)- | (4R,3S)-4-(4-Fluorophenyl)-1-methyl-3-piper

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

(-)TRANS-4R-(4-FLUOROPHENYL)-3S-HYDROXYMETHYL-1-METHYLPIPERIDINE | AKOS015895971 | DTXSID90909750 | IDR7471BR7 | PIPERIDINEMETHANOL, 4-(4-FLUOROPHENYL)-1-METHYL-, (3R, 4S)-REL- | FS-3020 | PAROXOL, TRANS-(+/-)- | (4R, 3S)-4-(4-Fluorophenyl)-1-methyl-3-piper

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504761087
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761087
• Sonrisas canónicas: CN1CCC(C(C1)CO)C2=CC=C(C=C2)F
• IUPAC Name: [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
• InChIKey: CXRHUYYZISIIMT-AAEUAGOBSA-N
• INCHI: 1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m0/s1
• Isómeros SMILES: CN1CC[C@H]([C@@H](C1)CO)C2=CC=C(C=C2)F
• Peso molecular: 223.29
• Reaxy-Rn: 9126428
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9126428&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Fluorobenzenes Aralkylamines Aryl fluorides 1,3-aminoalcohols Trialkylamines Azacyclic compounds Primary alcohols Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3-aminoalcohol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Primary alcohol - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alcohol - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Rotación específica [α]: -32.0 to -39.0°
• Punto de fusión (°C): 98.0 to 102.0 deg-C
• Peso molecular: 223.290 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 223.137 Da
• Monoisotopic Mass: 223.137 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 216.000
• 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: 1