Broxaterol , CAS No.76596-57-1

CAS: 76596-57-1 Cat. No.: B355148 Formule: C₉H₁₅BrN₂O₂ Poids moléculaire: 263.13

Synonyms

BCP20216 | Z 1170;Z-1170;Z1170 | BDBM86449 | DTXSID20868402 | Histametizine | 1-(3-bromo-1,2-oxazol-5-yl)-2-(tert-butylamino)ethan-1-ol | Q4976876 | Z1269230753 | (+-)-3-Bromo-alpha-((tert-butylamino)methyl)-5-isoxazolemethanol | AKOS022666091 | EINECS 27

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

BCP20216 | Z 1170;Z-1170;Z1170 | BDBM86449 | DTXSID20868402 | Histametizine | 1-(3-bromo-1,2-oxazol-5-yl)-2-(tert-butylamino)ethan-1-ol | Q4976876 | Z1269230753 | (+-)-3-Bromo-alpha-((tert-butylamino)methyl)-5-isoxazolemethanol | AKOS022666091 | EINECS 27

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

• Sourires canoniques: CC(C)(C)NCC(C1=CC(=NO1)Br)O
• IUPAC Name: 1-(3-bromo-1,2-oxazol-5-yl)-2-(tert-butylamino)ethanol
• InChIKey: JBRBWHCVRGURBA-UHFFFAOYSA-N
• INCHI: 1S/C9H15BrN2O2/c1-9(2,3)11-5-6(13)7-4-8(10)12-14-7/h4,6,11,13H,5H2,1-3H3
• Isomères SMILES: CC(C)(C)NCC(C1=CC(=NO1)Br)O
• Poids moléculaire: 263.13
• Reaxy-Rn: 4678077
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4678077&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Aryl bromides Isoxazoles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Aryl bromide - Aryl halide - Azole - Heteroaromatic compound - Isoxazole - 1,2-aminoalcohol - Secondary alcohol - Secondary amine - Oxacycle - Secondary aliphatic amine - Organoheterocyclic compound - Azacycle - Aromatic alcohol - Alcohol - Organooxygen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• 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)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 263.130 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 262.032 Da
• Monoisotopic Mass: 262.032 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 184.000
• 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