2,3-Dimethyl-5-nitroindole - ≥97% , CAS No.21296-94-6

CAS: 21296-94-6 Cat. No.: D168566 Formula: C₁₀H₁₀N₂O₂ Peso molecolare: 190.203 Numero EC: 244-321-6

GRADE & PURITY ≥97%

Synonyms

CHEBI:83470 | F3145-1019 | UNII-GG6NE6JX8X | EN300-31696 | LKIMRQIKTONPER-UHFFFAOYSA-N | D-5470 | SCHEMBL4011471 | DTXSID20175562 | A815252 | SCHEMBL1534281 | D-glucosaminicacid | MFCD00129969 | MFCD00501862 | STK248646 | NSC 84204 | 1H-Indole, 2,3-dimeth

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

CHEBI:83470 | F3145-1019 | UNII-GG6NE6JX8X | EN300-31696 | LKIMRQIKTONPER-UHFFFAOYSA-N | D-5470 | SCHEMBL4011471 | DTXSID20175562 | A815252 | SCHEMBL1534281 | D-glucosaminicacid | MFCD00129969 | MFCD00501862 | STK248646 | NSC 84204 | 1H-Indole, 2,3-dimeth

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 488186527
• Sorrisi canonici: CC1=C(NC2=C1C=C(C=C2)[N+](=O)[O-])C
• IUPAC Name: 2,3-dimethyl-5-nitro-1H-indole
• InChIKey: LKIMRQIKTONPER-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O2/c1-6-7(2)11-10-4-3-8(12(13)14)5-9(6)10/h3-5,11H,1-2H3
• Isomeri SMILES: CC1=C(NC2=C1C=C(C=C2)[N+](=O)[O-])C
• Peso molecolare: 190.203
• Reaxy-Rn: 162798
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=162798&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indoles
        • Level5 3-alkylindoles
          • Level6 3-methylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: 3-alkylindoles
• Direct Parent: 3-methylindoles
• Alternative Parents: Nitroaromatic compounds Substituted pyrroles Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-methylindole - Nitroaromatic compound - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Organic nitro compound - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 186-192℃
• Peso molecolare: 190.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 190.074 Da
• Monoisotopic Mass: 190.074 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 239.000
• 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

Riferimenti

1. Fangjie Lu, Qinqin Wang, Mingyuan Zhu, Bin Dai.  (2023)  Deactivation and Regeneration of Nitrogen Doped Carbon Catalyst for Acetylene Hydrochlorination.  MOLECULES,  28  (3): (956).  [PMID:36770621] [10.3390/molecules28030956]

Domande frequenti

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 21296-94-6, the molecular formula is C10H10N2O2, and the molecular weight is 190.203 g/mol. InChIKey LKIMRQIKTONPER-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.