4-(1-Pyrazolyl)phenylboronic Acid - CAS 891270-35-2

Catalog:	BB039350
Product Name:	4-(1-Pyrazolyl)phenylboronic Acid
CAS:	891270-35-2
Synonyms:	[4-(1-pyrazolyl)phenyl]boronic acid; (4-pyrazol-1-ylphenyl)boronic acid

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Computed Properties

IUPAC Name:	(4-pyrazol-1-ylphenyl)boronic acid
Description:	4-(1-Pyrazolyl)phenylboronic Acid (CAS# 891270-35-2) is a reactant in the preparation of diaminothienopyrimidine anti-malarial agents which are orally active.
Molecular Weight:	187.99
Molecular Formula:	C9H9N2O2B
Canonical SMILES:	B(C1=CC=C(C=C1)N2C=CC=N2)(O)O
InChI:	InChI=1S/C9H9BN2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7,13-14H
InChI Key:	XTVMZKCCFLOJBL-UHFFFAOYSA-N
Boiling Point:	374.051 °C at 760 mmHg
Density:	1.209 g/cm³
MDL:	MFCD06739055
LogP:	-0.44790

Publication Number	Title	Priority Date
AU-2015271837-A1	Tank-binding kinase inhibitor compounds	20140603
AU-2015271837-B2	Tank-binding kinase inhibitor compounds	20140603
AU-2018208766-A1	Tank-binding kinase inhibitor compounds	20140603
CA-2951126-A1	Tank-binding kinase inhibitor compounds	20140603
EP-3152210-A1	Tank-binding kinase inhibitor compounds	20140603

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Related Functional Groups

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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:	184
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.0757077
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	188.0757077
Rotatable Bond Count:	2
Topological Polar Surface Area:	58.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0