Isoquinoline-8-boronic Acid - CAS 721401-43-0

Catalog:	BB034550
Product Name:	Isoquinoline-8-boronic Acid
CAS:	721401-43-0
Synonyms:	8-isoquinolinylboronic acid; isoquinolin-8-ylboronic acid

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Computed Properties

IUPAC Name:	isoquinolin-8-ylboronic acid
Description:	Isoquinoline-8-boronic Acid (CAS# 721401-43-0) is a useful research chemical.
Molecular Weight:	172.98
Molecular Formula:	C9H8NO2B
Canonical SMILES:	B(C1=C2C=NC=CC2=CC=C1)(O)O
InChI:	InChI=1S/C9H8BNO2/c12-10(13)9-3-1-2-7-4-5-11-6-8(7)9/h1-6,12-13H
InChI Key:	RKCMKNFWHLIGSF-UHFFFAOYSA-N
Boiling Point:	419.1 °C at 760 mmHg
Density:	1.28 g/cm³
LogP:	-0.08540

Publication Number	Title	Priority Date
US-2021269434-A1	Tricyclic compounds as inhibitors of kras	20200110
WO-2021023813-A1	5-heteroaryl-pyridin-2-amine confounds as neuropeptide ff receptor antagonists	20190806
AU-2018273356-A1	KRAS G12C inhibitors and methods of using the same	20170522
US-10519146-B2	KRAS G12C inhibitors and methods of using the same	20170522
US-2018334454-A1	Kras g12c inhibitors and methods of using the same	20170522

PMID	Publication Date	Title	Journal
22464680	20120501	Probing the general time scale question of boronic acid binding with sugars in aqueous solution at physiological pH	Bioorganic & medicinal chemistry
20938931	20101203	A new class of fluorescent boronic acids that have extraordinarily high affinities for diols in aqueous solution at physiological pH	Chemistry (Weinheim an der Bergstrasse, Germany)

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	177
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	173.0648087
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	173.0648087
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0