| CAS Number | 1236031-63-2 |
| Catalog Number | AG000KTT(AGN-PC-0H8LD5) |
| Chemical Name | Isoquinolin-6-ylboronic acid, HCl |
| IUPAC Name | isoquinolin-6-ylboronic acid;hydrochloride |
| InChI | InChI=1S/C9H8BNO2.ClH/c12-10(13)9-2-1-8-6-11-4-3-7(8)5-9;/h1-6,12-13H;1H |
| InChI Key | MKNBRFWRIQVMGU-UHFFFAOYSA-N |
| MDL Number | MFCD23699566 |
| Molecular Formula | C9H9BClNO2 |
| Molecular Weight | 209.4373 |
| SMILES | Cl.OB(C1=CC2=C(C=NC=C2)C=C1)O |
| Synonyms | 1236031-63-2,
Isoquinolin-6-ylboronic acid hydrochloride,
Isoquinoline-6-boronic Acid Hydrochloride,
(isoquinolin-6-yl)boronic acid hydrochloride,
SCHEMBL1519681,
Isoquinoline-6-boronic Acid HCl,
MKNBRFWRIQVMGU-UHFFFAOYSA-N,
Isoquinolin-6-ylboronic acid, HCl,
6833AJ,
AKOS026742953,
NE60542,
SY026421,
MFCD18383561 (95%),
Boronic acid, B-6-isoquinolinyl-, hydrochloride (1:1),
C9H8BNO2.HCl,
|
| Complexity | 177 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 209.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 209.436g/mol |
| Monoisotopic Mass | 209.041g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 53.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: |   |
|
Hazard Class
|
6.1
|
|
Hazard statements
|
H301-H318
|
|
Packing Group
|
Ⅲ
|
|
Precautionary statements
|
P280-P301+P310-P305+P351+P338
|
|
UN Code
|
UN 2811
|
Certificate of Analysis
Lot Number