5-Amino-2-chlorophenylboronic Acid Hydrochloride - CAS 2096340-32-6

Catalog:	BB054905
Product Name:	5-Amino-2-chlorophenylboronic Acid Hydrochloride
CAS:	2096340-32-6
Synonyms:	(5-amino-2-chlorophenyl)boronic acid hydrochloride; 5-Amino-2-chlorophenylboronic acid, HCl; (5-amino-2-chlorophenyl)boronic acid; hydrochloride

Technical Data

IUPAC Name:	(5-amino-2-chlorophenyl)boronic acidhydrochloride
Description:	5-Amino-2-chlorophenylboronic Acid Hydrochloride is used as a reagent in the preparation of benzothiazoles, pyridopyrimidines and related compds. as KRAS G12C inhibitors.
Molecular Weight:	171.39 + (36.46)
Molecular Formula:	C6H7BClNO2·HCl
Canonical SMILES:	B(C1=C(C=CC(=C1)N)Cl)(O)O.Cl
InChI:	InChI=1S/C6H7BClNO2.ClH/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,10-11H,9H21H
InChI Key:	LZLUPPGYAMRAPF-UHFFFAOYSA-N
Melting Point:	227-229°C
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Pale Beige Solid
Storage:	4°C, Hygroscopic
References:	Lanman, B. A., et al. U.S. Pat. Appl. Publ. (2018), US 20180334454 A1 20181122.

Complexity:	136
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	207.0025141
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	207.0025141
Rotatable Bond Count:	1
Topological Polar Surface Area:	66.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0