Isoquinoline-5-boronic Acid - CAS 371766-08-4

Catalog:	BB023218
Product Name:	Isoquinoline-5-boronic Acid
CAS:	371766-08-4
Synonyms:	5-isoquinolinylboronic acid; isoquinolin-5-ylboronic acid

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Computed Properties

IUPAC Name:	isoquinolin-5-ylboronic acid
Description:	Isoquinoline-5-boronic Acid (CAS# 371766-08-4) is a useful research chemical.
Molecular Weight:	172.98
Molecular Formula:	C9H8NO2B
Canonical SMILES:	B(C1=C2C=CN=CC2=CC=C1)(O)O
InChI:	InChI=1S/C9H8BNO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6,12-13H
InChI Key:	XKEYHBLSCGBBGU-UHFFFAOYSA-N
Boiling Point:	435.6 °C at 760 mmHg
Melting Point:	166-188 °C
Purity:	≥ 95.0 %
Density:	1.28 g/cm³
Appearance:	Solid
Storage:	2-8 °C
MDL:	MFCD03839356
LogP:	-0.08540

Publication Number	Title	Priority Date
WO-2021189036-A1	Taf1 inhibitors	20200320
US-2021269434-A1	Tricyclic compounds as inhibitors of kras	20200110
WO-2021096589-A1	Small molecules polymerase inhibitors	20191115
WO-2021064186-A1	Novel pyridin-2(1h)one derivatives, their preparation and their use for the treatment of pain	20191004
WO-2021023813-A1	5-heteroaryl-pyridin-2-amine confounds as neuropeptide ff receptor antagonists	20190806

PMID	Publication Date	Title	Journal
22272238	20120101	Non inflammatory boronate based glucose-responsive insulin delivery systems	PloS one

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, 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