Dihydrochlorure de MPP - ≥98%(HPLC) , CAS No.911295-24-4

CAS: 911295-24-4 Cat. No.: M288006 Formule: C₂₉H₃₁N₃O₃.₂HCl Poids moléculaire: 542.5 Numéro CE: 636-682-7 PubChem CID: 135541421

GRADE & PURITY ≥98%(HPLC)

Synonyms

AKOS024456896 | SR-01000597961 | MPP dihydrochloride hydrate, >=97% (HPLC), white powder | MS-29985 | SCHEMBL17332059 | DTXSID00662768 | 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride | 1,3-Bis(4-hy

Storage

Stocker à -20°C, chargé d'argon

Shipped In

Glacière + blocs de glace

Specifications

Synonymes

AKOS024456896 | SR-01000597961 | MPP dihydrochloride hydrate, >=97% (HPLC), white powder | MS-29985 | SCHEMBL17332059 | DTXSID00662768 | 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride | 1,3-Bis(4-hy

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Antagoniste silencieux sélectif à haute affinité pour les récepteurs ERα. La sélectivité pour ERα est > 200 fois supérieure à celle pour ERβ. Les valeurs K sont de 2,7 et 1800 nM pour les récepteurs ERα et ERβ respectivement.

Conditions de stockage de stockage

Stocker à -20°C, chargé d'argon

Expédié en

Glacière + blocs de glace

Type d'action

MODULATOR

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

504773379

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504773379

Sourires canoniques

CC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)OCCN5CCCCC5.Cl.Cl

IUPAC Name

4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride

InChIKey

FWDNPWVVRVSJQH-UHFFFAOYSA-N

INCHI

1S/C29H31N3O3.2ClH/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31;;/h5-16,33-34H,2-4,17-20H2,1H3;2*1H

Isomères SMILES

CC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)OCCN5CCCCC5.Cl.Cl

PubChem CID

135541421

Poids moléculaire

542.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Piperidines Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Phenoxy compound - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Benzenoid - Piperidine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - 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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole 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

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 54.25, Max Conc. mM: 100
• Sensibilité: Moisture sensitive
• Poids moléculaire: 542.500 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 541.19 Da
• Monoisotopic Mass: 541.19 Da
• Topological Polar Surface Area: 70.800 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 621.000
• 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: 3

XLogP3