2,4-Dibromo-6-[[[[(4S,5S)-4,5-dihydro-4,5-diphenyl-1-tosyl-1H-imidazol-2-yl]methyl][(S)-1-phenylethyl]amino]methyl]phenol - ≥97% , CAS No.1009582-56-2

CAS: 1009582-56-2 Cat. No.: D121100 Molecular Weight: 773.58 PubChem CID: 24822536

GRADE & PURITY ≥97%

Synonyms

2,4-Dibromo-6-[({[(4S,5S)-1-(4-methylbenzene-1-sulfonyl)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl}[(1S)-1-phenylethyl]amino)methyl]phenol | 2,4-Dibromo-6-[[[[(4S,5S)-4,5-dihydro-4,5-diphenyl-1-tosyl-1H-imidazol-2-yl]methyl][(S)-1-phenylethyl]amino

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2, 4-Dibromo-6-[({[(4S, 5S)-1-(4-methylbenzene-1-sulfonyl)-4, 5-diphenyl-4, 5-dihydro-1H-imidazol-2-yl]methyl}[(1S)-1-phenylethyl]amino)methyl]phenol | 2, 4-Dibromo-6-[[[[(4S, 5S)-4, 5-dihydro-4, 5-diphenyl-1-tosyl-1H-imidazol-2-yl]methyl][(S)-1-phenylethyl]amino

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N2C(C(N=C2CN(CC3=C(C(=CC(=C3)Br)Br)O)C(C)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
• IUPAC Name: 2,4-dibromo-6-[[[(4S,5S)-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-4,5-dihydroimidazol-2-yl]methyl-[(1S)-1-phenylethyl]amino]methyl]phenol
• InChIKey: QMNHSXCNPYPSMG-GILITBBJSA-N
• INCHI: 1S/C38H35Br2N3O3S/c1-26-18-20-33(21-19-26)47(45,46)43-35(41-36(29-14-8-4-9-15-29)37(43)30-16-10-5-11-17-30)25-42(27(2)28-12-6-3-7-13-28)24-31-22-32(39)23-34(40)38(31)44/h3-23,27,36-37,44H,24-25H2,1-2H3/t27-,36-,37-/m0/s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@H]([C@@H](N=C2CN(CC3=C(C(=CC(=C3)Br)Br)O)[C@@H](C)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
• PubChem CID: 24822536
• Molecular Weight: 773.58
• Reaxy-Rn: 18835133

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Benzenesulfonamides Tosyl compounds Benzenesulfonyl compounds Benzylamines O-bromophenols P-bromophenols Phenylmethylamines Aralkylamines Bromobenzenes Imidolactams Aryl bromides Imidazolines Sulfonyls Organosulfonic acids and derivatives Trialkylamines Amidines Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene - Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Benzylamine - 4-halophenol - 2-halophenol - 2-bromophenol - 4-bromophenol - Phenylmethylamine - Aralkylamine - Bromobenzene - Toluene - Halobenzene - Phenol - Benzenoid - Imidolactam - Aryl bromide - Aryl halide - Monocyclic benzene moiety - 2-imidazoline - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Amidine - Azacycle - Amine - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

• Sensitivity: Heat Sensitive
• Specific Rotation[α]: 1.85° (C=1,CHCl3)(Lit.)
• Molecular Weight: 773.600 g/mol
• XLogP3: 8.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 773.075 Da
• Monoisotopic Mass: 771.077 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1120.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 1