Brombuterol , CAS No.41937-02-4

CAS: 41937-02-4 Cat. No.: B1366534 분자식: C₁₂H₁₈Br₂N₂O 분자량: 366.09 PubChem CID: 3084849

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

이름과 식별자

• 정식 스마일: CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)Br)O
• IUPAC Name: 1-(4-amino-3,5-dibromophenyl)-2-(tert-butylamino)ethanol
• InChIKey: PLFUBWPEUSILSL-UHFFFAOYSA-N
• INCHI: 1S/C12H18Br2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
• 이성체 SMILES: CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)Br)O
• 대체 CAS: 41937-02-4
• PubChem CID: 3084849
• MeSH 용어: brombuterol;brombuterol monohydrochloride;bromobuterol
• 분자량: 366.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-bromoanilines
• Alternative Parents: Bromobenzenes Aralkylamines Aryl bromides Secondary alcohols 1,2-aminoalcohols Dialkylamines Primary amines Organopnictogen compounds Organobromides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-bromoaniline - Bromobenzene - Aralkylamine - Halobenzene - Aryl bromide - Aryl halide - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Primary amine - Aromatic alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as 2-bromoanilines. These are organic compounds that contain an aniline carrying a bromine atom at the C2-position.
• 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

화학 및 물리적 특성

• 분자량: 366.090 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 365.977 Da
• Monoisotopic Mass: 363.979 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 233.000
• 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