Methyl 4-bromo-1H-indole-7-carboxylate - ≥95% , CAS No.1224724-39-3

CAS: 1224724-39-3 Cat. No.: M190189 Peso molecular: 254.08 Número EC: 968-948-6

GRADE & PURITY ≥95%

Synonyms

FT-0738052 | Methyl 4-Bromo-1H Indole-7-carboxylate | 1224724-39-3 | MFCD20487964 | Methyl4-bromo-1H-indole-7-carboxylate | Methyl 4-Bromoindole-7-carboxylate | SB15150 | AKOS016000909 | P12779 | Methyl 4-bromo-1H-indole-7-carboxylate | DTXSID40729086 | 1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

FT-0738052 | Methyl 4-Bromo-1H Indole-7-carboxylate | 1224724-39-3 | MFCD20487964 | Methyl4-bromo-1H-indole-7-carboxylate | Methyl 4-Bromoindole-7-carboxylate | SB15150 | AKOS016000909 | P12779 | Methyl 4-bromo-1H-indole-7-carboxylate | DTXSID40729086 | 1

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=C2C(=C(C=C1)Br)C=CN2
• IUPAC Name: methyl 4-bromo-1H-indole-7-carboxylate
• InChIKey: JTBLJEGYYYHKGQ-UHFFFAOYSA-N
• INCHI: 1S/C10H8BrNO2/c1-14-10(13)7-2-3-8(11)6-4-5-12-9(6)7/h2-5,12H,1H3
• Isómeros SMILES: COC(=O)C1=C2C(=C(C=C1)Br)C=CN2
• Peso molecular: 254.08
• Reaxy-Rn: 21545695
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21545695&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Indoles Aryl bromides Vinylogous amides Pyrroles Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Indole - Indole or derivatives - Aryl bromide - Aryl halide - Pyrrole - Heteroaromatic compound - Methyl ester - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-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

Propiedades químicas y físicas

• Peso molecular: 254.080 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 252.974 Da
• Monoisotopic Mass: 252.974 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 234.000
• 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