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(1-(tert-Butoxycarbonyl)-5，6-dichloro-1H-indol-2-yl)boronic acid - ≥95%, high purity , CAS No.1310384-28-1
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
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 Benzenoids Aryl chlorides Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Indolecarboxylic acid - Indole - Pyrrole-1-carboxylic acid or derivatives - Aryl chloride - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Organochloride - Organic metalloid moeity - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen 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.
Names and Identifiers
IUPAC Name
[5,6-dichloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
INCHI
InChI=1S/C13H14BCl2NO4/c1-13(2,3)21-12(18)17-10-6-9(16)8(15)4-7(10)5-11(17)14(19)20/h4-6,19-20H,1-3H3
InChIKey
BRRPGLYHNRRPNX-UHFFFAOYSA-N
Smiles
B(C1=CC2=CC(=C(C=C2N1C(=O)OC(C)(C)C)Cl)Cl)(O)O
Isomeric SMILES
B(C1=CC2=CC(=C(C=C2N1C(=O)OC(C)(C)C)Cl)Cl)(O)O
PubChem CID
45789933
Molecular Weight
329.98
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
330.000 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
329.039 Da
Monoisotopic Mass
329.039 Da
Topological Polar Surface Area
71.700 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
404.000
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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