1-BOC-7-methylindole - ≥95% , CAS No.442910-62-5

CAS: 442910-62-5 Cat. No.: B184565 Formule: C₁₄H₁₇NO₂ Poids moléculaire: 231.3

QUALITÉ & PURETÉ ≥95%

Synonyms

tert-Butyl 7-methyl-1H-indole-1-carboxylate | A872560 | 1-BOC-7-methylindole | 7-Methyl-1H-indole, N-BOC protected | tert-butyl 7-methylindole-1-carboxylate | 1H-Indole-1-carboxylic acid, 7-methyl-, 1,1-dimethylethyl ester | tert-Butyl7-methyl-1H-indole-1

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

tert-Butyl 7-methyl-1H-indole-1-carboxylate | A872560 | 1-BOC-7-methylindole | 7-Methyl-1H-indole, N-BOC protected | tert-butyl 7-methylindole-1-carboxylate | 1H-Indole-1-carboxylic acid, 7-methyl-, 1,1-dimethylethyl ester | tert-Butyl7-methyl-1H-indole-1

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CC1=C2C(=CC=C1)C=CN2C(=O)OC(C)(C)C

IUPAC Name

tert-butyl 7-methylindole-1-carboxylate

InChIKey

CLWLUJSRNYWKRY-UHFFFAOYSA-N

INCHI

1S/C14H17NO2/c1-10-6-5-7-11-8-9-15(12(10)11)13(16)17-14(2,3)4/h5-9H,1-4H3

Isomères SMILES

CC1=C2C(=CC=C1)C=CN2C(=O)OC(C)(C)C

Poids moléculaire

231.3

Reaxy-Rn

9762942

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9762942&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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 Substituted pyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Pyrrole-1-carboxylic acid or derivatives - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 231.290 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 231.126 Da
• Monoisotopic Mass: 231.126 Da
• Topological Polar Surface Area: 31.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 295.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥95% 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 442910-62-5, the molecular formula is C14H17NO2, and the molecular weight is 231.3 g/mol. InChIKey CLWLUJSRNYWKRY-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.