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7-Methoxy-2-(4，4，5，5-tetramethyl-1，3，2-dioxaborolan-2-yl)-1H-indole - ≥98%, high purity , CAS No.1072812-69-1
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indoles
Intermediate Tree Nodes
Not available
Direct Parent
Indoles
Alternative Parents
Anisoles Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Indole - Anisole - Phenol ether - Alkyl aryl ether - Substituted pyrrole - Benzenoid - Boronic acid ester - 1,3,2-dioxaborolane - Pyrrole - Heteroaromatic compound - Boronic acid derivative - Ether - Oxacycle - Organic metalloid salt - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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.
Names and Identifiers
IUPAC Name
7-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
INCHI
InChI=1S/C15H20BNO3/c1-14(2)15(3,4)20-16(19-14)12-9-10-7-6-8-11(18-5)13(10)17-12/h6-9,17H,1-5H3
InChIKey
PUMBCQFXUXKTHQ-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(N2)C(=CC=C3)OC
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(N2)C(=CC=C3)OC
PubChem CID
53216776
Molecular Weight
273.14
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
273.140 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
273.154 Da
Monoisotopic Mass
273.154 Da
Topological Polar Surface Area
43.500 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
358.000
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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