1-BOC-6-nitroindole - ≥98% , CAS No.219552-64-4

CAS: 219552-64-4 Cat. No.: B182854 Fórmula: C₁₃H₁₄N₂O₄ Peso molecular: 262.3

GRADE & PURITY ≥98%

Synonyms

1-Boc-6-nitroindole | MFCD18206164 | N-Boc-6-nitroindole | AKOS015999604 | DS-15802 | tert-Butyl 6-nitro-1H-indole-1-carboxylate | MQRWVUYQAKQBPO-UHFFFAOYSA-N | TERT-BUTYL 6-NITROINDOLE-1-CARBOXYLATE | A848024 | SY009786 | 6-Nitro-indole-1-carboxylic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-Boc-6-nitroindole | MFCD18206164 | N-Boc-6-nitroindole | AKOS015999604 | DS-15802 | tert-Butyl 6-nitro-1H-indole-1-carboxylate | MQRWVUYQAKQBPO-UHFFFAOYSA-N | TERT-BUTYL 6-NITROINDOLE-1-CARBOXYLATE | A848024 | SY009786 | 6-Nitro-indole-1-carboxylic acid

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

CC(C)(C)OC(=O)N1C=CC2=C1C=C(C=C2)[N+](=O)[O-]

IUPAC Name

tert-butyl 6-nitroindole-1-carboxylate

InChIKey

MQRWVUYQAKQBPO-UHFFFAOYSA-N

INCHI

1S/C13H14N2O4/c1-13(2,3)19-12(16)14-7-6-9-4-5-10(15(17)18)8-11(9)14/h4-8H,1-3H3

Isómeros SMILES

CC(C)(C)OC(=O)N1C=CC2=C1C=C(C=C2)[N+](=O)[O-]

Peso molecular

262.3

Reaxy-Rn

8260677

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8260677&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids
• Alternative Parents: Indoles Pyrrole carboxylic acids and derivatives Nitroaromatic compounds Substituted pyrroles Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Nitroaromatic compound - Pyrrole-1-carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
• 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: 262.260 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 262.095 Da
• Monoisotopic Mass: 262.095 Da
• Topological Polar Surface Area: 77.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 372.000
• 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