(N-Boc-5-bromo-2-indolyl)boronic acid - ≥95% , CAS No.475102-13-7

CAS: 475102-13-7 Cat. No.: B120561 Molecular Weight: 339.98 EC Number: 676-491-6

GRADE & PURITY ≥95%

Synonyms

5-BROMO-1-T-BUTOXYCARBONYLINDOLE-2-BORONIC ACID | SCHEMBL7921587 | (N-Boc-5-bromo-2-indolyl)boronic acid | 1-(TERT-BUTOXYCARBONYL)-5-BROMO-1H-INDOL-2-YL-2-BORONIC ACID | 5-BROMO-N-(BOC)INDOLE-2-BORONIC ACID | 1-BOC-5-BROMO-1H-INDOLE-2-BORONIC ACID | AB157

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-BROMO-1-T-BUTOXYCARBONYLINDOLE-2-BORONIC ACID | SCHEMBL7921587 | (N-Boc-5-bromo-2-indolyl)boronic acid | 1-(TERT-BUTOXYCARBONYL)-5-BROMO-1H-INDOL-2-YL-2-BORONIC ACID | 5-BROMO-N-(BOC)INDOLE-2-BORONIC ACID | 1-BOC-5-BROMO-1H-INDOLE-2-BORONIC ACID | AB157

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504762141
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762141
• Canonical Smiles: B(C1=CC2=C(N1C(=O)OC(C)(C)C)C=CC(=C2)Br)(O)O
• IUPAC Name: [5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
• InChIKey: RBYTXZMVOGZESQ-UHFFFAOYSA-N
• INCHI: 1S/C13H15BBrNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
• Isomeric SMILES: B(C1=CC2=C(N1C(=O)OC(C)(C)C)C=CC(=C2)Br)(O)O
• WGK Germany: 3
• Molecular Weight: 339.98
• Reaxy-Rn: 9275408
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9275408&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Aryl bromides Benzenoids Heteroaromatic compounds Boronic acids Organic carbonic acids and derivatives Azacyclic compounds Organic metalloid salts Organoboron compounds Hydrocarbon derivatives Organobromides Organonitrogen compounds Organooxygen compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Pyrrole-1-carboxylic acid or derivatives - Aryl bromide - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Boronic acid derivative - Boronic acid - Carbonic acid derivative - Azacycle - Organic metalloid salt - Organopnictogen compound - Organonitrogen compound - Organobromide - Organoboron compound - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - 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

Chemical and Physical Properties

• Melt Point(°C): 130°C
• Molecular Weight: 339.980 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 339.028 Da
• Monoisotopic Mass: 339.028 Da
• Topological Polar Surface Area: 71.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 374.000
• 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

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