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(3-methyl-1H-indol-5-yl)boronic acid - 97%, high purity , CAS No.590417-54-2
Discover (3-methyl-1H-indol-5-yl)boronic acid by Aladdin Scientific in 97% for only $3,503.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indoles
Intermediate Tree Nodes
3-alkylindoles
Direct Parent
3-methylindoles
Alternative Parents
Substituted pyrroles Benzenoids Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
3-methylindole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group.
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
(3-methyl-1H-indol-5-yl)boronic acid
INCHI
InChI=1S/C9H10BNO2/c1-6-5-11-9-3-2-7(10(12)13)4-8(6)9/h2-5,11-13H,1H3
InChIKey
YLJHTMTUVOSOMB-UHFFFAOYSA-N
Smiles
B(C1=CC2=C(C=C1)NC=C2C)(O)O
Isomeric SMILES
B(C1=CC2=C(C=C1)NC=C2C)(O)O
Molecular Weight
174.99
Reaxy-Rn
62533874
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=62533874&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
174.990 g/mol
XLogP3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
175.08 Da
Monoisotopic Mass
175.08 Da
Topological Polar Surface Area
56.300 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
188.000
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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