Indole-5-boronic acid - ≥95% , CAS No.144104-59-6

CAS: 144104-59-6 Cat. No.: I129077 Molecular Weight: 160.97 EC Number: 627-180-9

GRADE & PURITY ≥95%

Synonyms

5-Indole Boric Acid;(1H-Indol-5-yl)boronic acid | 5-Indoleboric Acid | AKOS002670086 | BORONIC ACID, B-1H-INDOL-5-YL- | DTXSID60370251 | Z1255403238 | indole-5 boronic acid | 5-Indole boronic acid | 5-1H-indole boronic acid | (1H-indol-5-yl)boronicacid |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

5-Indole Boric Acid;(1H-Indol-5-yl)boronic acid | 5-Indoleboric Acid | AKOS002670086 | BORONIC ACID, B-1H-INDOL-5-YL- | DTXSID60370251 | Z1255403238 | indole-5 boronic acid | 5-Indole boronic acid | 5-1H-indole boronic acid | (1H-indol-5-yl)boronicacid |

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504761120
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761120
• Canonical Smiles: B(C1=CC2=C(C=C1)NC=C2)(O)O
• IUPAC Name: 1H-indol-5-ylboronic acid
• InChIKey: VHADYSUJZAPXOW-UHFFFAOYSA-N
• INCHI: 1S/C8H8BNO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10-12H
• Isomeric SMILES: B(C1=CC2=C(C=C1)NC=C2)(O)O
• WGK Germany: 3
• Molecular Weight: 160.97
• Reaxy-Rn: 5477681
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5477681&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Benzenoids Pyrroles Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Pyrrole - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organoboron compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Melt Point(°C): 170-175 °C
• Molecular Weight: 160.970 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 161.065 Da
• Monoisotopic Mass: 161.065 Da
• Topological Polar Surface Area: 56.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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

XLogP3