BD 1047 dihydrobromide - ≥98% , CAS No.138356-21-5

CAS: 138356-21-5 Cat. No.: B275780 Molecular Weight: 437.04 EC Number: 687-387-5 PubChem CID: 45073418

GRADE & PURITY ≥98%

Synonyms

(1R,2S)-2-methylamino-1-phenylpropan-1-ol | BD 1047 dihydrobromide, >=95% (HPLC) | SR-01000597974 | BD1047dihydrobromide | BD-1047dihydrobromide | FT-0700184 | SR-01000597974-1 | BD1047 2HBr | BD-1047 2HBr | 1,2-Ethanediamine, N1-[2-(3,4-dichlorophenyl)et

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(1R, 2S)-2-methylamino-1-phenylpropan-1-ol | BD 1047 dihydrobromide, >=95% (HPLC) | SR-01000597974 | BD1047dihydrobromide | BD-1047dihydrobromide | FT-0700184 | SR-01000597974-1 | BD1047 2HBr | BD-1047 2HBr | 1, 2-Ethanediamine, N1-[2-(3, 4-dichlorophenyl)et

Specifications & Purity

≥98%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

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

≥98%

Names and Identifiers

• Pubchem Sid: 504770533
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770533
• Canonical Smiles: CN(C)CCN(C)CCC1=CC(=C(C=C1)Cl)Cl.Br.Br
• IUPAC Name: N'-[2-(3,4-dichlorophenyl)ethyl]-N,N,N'-trimethylethane-1,2-diamine;dihydrobromide
• InChIKey: WOALTFHGLDVJHK-UHFFFAOYSA-N
• INCHI: 1S/C13H20Cl2N2.2BrH/c1-16(2)8-9-17(3)7-6-11-4-5-12(14)13(15)10-11;;/h4-5,10H,6-9H2,1-3H3;2*1H
• Isomeric SMILES: CN(C)CCN(C)CCC1=CC(=C(C=C1)Cl)Cl.Br.Br
• PubChem CID: 45073418
• Molecular Weight: 437.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Dichlorobenzenes Aralkylamines Aryl chlorides Trialkylamines Organochlorides Hydrocarbon derivatives Hydrobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - 1,2-dichlorobenzene - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - Tertiary aliphatic amine - Tertiary amine - Organohalogen compound - Amine - Hydrobromide - Hydrocarbon derivative - Organic nitrogen compound - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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 water to 100 mM and in DMSO to 100 mM
• Sensitivity: sensitive to humidity
• Molecular Weight: 437.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 435.951 Da
• Monoisotopic Mass: 433.953 Da
• Topological Polar Surface Area: 6.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 212.000
• 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

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