Benproperine phosphate - 10mM in DMSO , CAS No.19428-14-9

CAS: 19428-14-9 Cat. No.: B422371 Formule: C₂₁H₃₀NO₅P Poids moléculaire: 407.44 Numéro CE: 243-050-0

QUALITÉ & PURETÉ 10mM in DMSO

Synonyms

1-(2-(2-Benzylphenoxy)-1-methylethyl)piperidinium dihydrogen phosphate | EINECS 222-635-4 | A813716 | Pirexyl | benproperine phosphate | SMR000469294 | ASA 158-5 | Benproperine trihydrogen phosphate | Diisopropyl hexanedioate # | TN12602000 | Tox21_302478

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Spécifications

Synonymes

1-(2-(2-Benzylphenoxy)-1-methylethyl)piperidinium dihydrogen phosphate | EINECS 222-635-4 | A813716 | Pirexyl | benproperine phosphate | SMR000469294 | ASA 158-5 | Benproperine trihydrogen phosphate | Diisopropyl hexanedioate # | TN12602000 | Tox21_302478

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Pubchem Sid

528774365

Sourires canoniques

CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3.OP(=O)(O)O

IUPAC Name

1-[1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid

InChIKey

MCVUURBOSHQXMK-UHFFFAOYSA-N

INCHI

1S/C21H27NO.H3O4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-5(2,3)4/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;(H3,1,2,3,4)

Isomères SMILES

CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3.OP(=O)(O)O

CAS alternatif

2156-27-6

Poids moléculaire

407.44

Reaxy-Rn

13599696

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13599696&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Piperidines Organic phosphoric acids and derivatives Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Piperidine - Organic phosphoric acid derivative - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Cibles associées (non humaines)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Indice de réfraction: n20D~1.56 (Predicted)
• Point d'ébullition (°C): 433° C at 760 mmHg (Predicted)
• Point de fusion (°C): 148-150° C
• Poids moléculaire: 407.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 407.186 Da
• Monoisotopic Mass: 407.186 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 370.000
• 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

XLogP3