3-Bromobenzamide - ≥98% , CAS No.22726-00-7

CAS: 22726-00-7 Cat. No.: B152344 Formule: C₇H₆BrNO Poids moléculaire: 200.04 Numéro CE: 607-149-6

GRADE & PURITY ≥98%

Synonyms

Q27893908 | SCHEMBL163949 | 3-bromophenylcarboxamide | AC-907/41484593 | Benzamide, m-bromo- | FT-0615195 | BDBM50106197 | Butyric acid, 3-amino-4-hydroxy-, (-)- | ODJFDWIECLJWSR-UHFFFAOYSA-N | SY020170 | Benzamide, 3-bromo- | A816327 | 694N917Z7T | NSC 8

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

Q27893908 | SCHEMBL163949 | 3-bromophenylcarboxamide | AC-907/41484593 | Benzamide, m-bromo- | FT-0615195 | BDBM50106197 | Butyric acid, 3-amino-4-hydroxy-, (-)- | ODJFDWIECLJWSR-UHFFFAOYSA-N | SY020170 | Benzamide, 3-bromo- | A816327 | 694N917Z7T | NSC 8

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488186570
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186570
• Sourires canoniques: C1=CC(=CC(=C1)Br)C(=O)N
• IUPAC Name: 3-bromobenzamide
• InChIKey: ODJFDWIECLJWSR-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
• Isomères SMILES: C1=CC(=CC(=C1)Br)C(=O)N
• Poids moléculaire: 200.04
• Reaxy-Rn: 1860187
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1860187&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Bromobenzenes Aryl bromides Primary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Benzamide - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
• 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 (humaines)

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 158 °C
• Poids moléculaire: 200.030 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 198.963 Da
• Monoisotopic Mass: 198.963 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 138.000
• 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: 1