GRADE & PURITY ≥99%

Synonyms

benzyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid;hydrochloride | CGP 55845A | Benzyl((S)-3-(((S)-1-(3,4-dichlorophenyl)ethyl)amino)-2-hydroxypropyl)phosphinic acid hydrochloride | (2S)-3-[[(1S)-1-(3,4-Dichlorophenyl

Storage

Room temperature

Shipped In

Normal

Overview

Store at Room Temperature. The product can be stored for up to 12 months.

Specifications

Synonyms

benzyl-[(2S)-3-[[(1S)-1-(3, 4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid;hydrochloride | CGP 55845A | Benzyl((S)-3-(((S)-1-(3, 4-dichlorophenyl)ethyl)amino)-2-hydroxypropyl)phosphinic acid hydrochloride | (2S)-3-[[(1S)-1-(3, 4-Dichlorophenyl

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Action Type

ANTAGONIST

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C1=CC(=C(C=C1)Cl)Cl)NCC(CP(=O)(CC2=CC=CC=C2)O)O.Cl
• IUPAC Name: benzyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid;hydrochloride
• InChIKey: PXQAIXBYWZBYKJ-LINSIKMZSA-N
• INCHI: 1S/C18H22Cl2NO3P.ClH/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14;/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24);1H/t13-,16-;/m0./s1
• Isomeric SMILES: C[C@@H](C1=CC(=C(C=C1)Cl)Cl)NC[C@@H](CP(=O)(CC2=CC=CC=C2)O)O.Cl
• PubChem CID: 9954841
• Molecular Weight: 438.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aralkylamines Aryl chlorides Secondary alcohols 1,2-aminoalcohols Dialkylamines Organophosphorus compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Aralkylamine - Aryl chloride - Aryl halide - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Organic oxide - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Alcohol - Hydrochloride - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: Soluble in DMSO to 100 mM
• Molecular Weight: 438.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 437.048 Da
• Monoisotopic Mass: 437.048 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 448.000
• 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: 2

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