Clenproperol - analytical standard , CAS No.38339-11-6

CAS: 38339-11-6 Cat. No.: C135828 Molecular Weight: 263.164 Beilstein Registry Number: 2376535 EC Number: 635-762-9

GRADE & PURITY Analytical standard

Synonyms

AKOS030242033 | 1-(4-Amino-3,5-dichlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol | Clenproperol | 4-Amino-3,5-dichloro-.alpha.-[(isopropylamino)methyl]benzyl alcohol | FT-0665087 | Clenproperol 100 microg/mL in Acetonitrile | FT-0665088 | BRN 2376535 | NAB

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS030242033 | 1-(4-Amino-3, 5-dichlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol | Clenproperol | 4-Amino-3, 5-dichloro-.alpha.-[(isopropylamino)methyl]benzyl alcohol | FT-0665087 | Clenproperol 100 microg/mL in Acetonitrile | FT-0665088 | BRN 2376535 | NAB

Specifications & Purity

analytical standard

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528770033
• Canonical Smiles: CC(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
• IUPAC Name: 1-(4-amino-3,5-dichlorophenyl)-2-(propan-2-ylamino)ethanol
• InChIKey: JXUDZCJTCKCTQK-UHFFFAOYSA-N
• INCHI: 1S/C11H16Cl2N2O/c1-6(2)15-5-10(16)7-3-8(12)11(14)9(13)4-7/h3-4,6,10,15-16H,5,14H2,1-2H3
• Isomeric SMILES: CC(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
• WGK Germany: 3
• RTECS: DA4726900
• Molecular Weight: 263.164
• Beilstein: 2376535
• Reaxy-Rn: 2376535
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2376535&ln=

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: Aniline and substituted anilines Aralkylamines Aryl chlorides Secondary alcohols 1,2-aminoalcohols Dialkylamines Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Aniline or substituted anilines - Aralkylamine - Aryl chloride - Aryl halide - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Aromatic alcohol - Alcohol - Organic oxygen compound - Amine - Organopnictogen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 263.160 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 262.064 Da
• Monoisotopic Mass: 262.064 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 204.000
• 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: 1