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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | B(C1=CC2=C(C=C1)C=NC=C2)(O)O.Cl |
|---|---|
| IUPAC Name | isoquinolin-6-ylboronic acid;hydrochloride |
| InChIKey | MKNBRFWRIQVMGU-UHFFFAOYSA-N |
| INCHI | 1S/C9H8BNO2.ClH/c12-10(13)9-2-1-8-6-11-4-3-7(8)5-9;/h1-6,12-13H;1H |
| Isomeric SMILES | B(C1=CC2=C(C=C1)C=NC=C2)(O)O.Cl |
| Molecular Weight | 209.44 |
| Reaxy-Rn | 15519632 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15519632&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoquinolines and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolines and derivatives |
| Alternative Parents | Pyridines and derivatives Benzenoids Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxygen compounds Hydrochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinoline - Benzenoid - Pyridine - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Organic metalloid moeity - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. |
| External Descriptors | Not available |
| Molecular Weight | 209.440 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 209.041 Da |
| Monoisotopic Mass | 209.041 Da |
| Topological Polar Surface Area | 53.400 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 177.000 |
| 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 | 2 |
