1-Benzylpyrazole-4-boronic Acid - CAS 852362-22-2

Catalog:	BB037548
Product Name:	1-Benzylpyrazole-4-boronic Acid
CAS:	852362-22-2
Synonyms:	[1-(phenylmethyl)-4-pyrazolyl]boronic acid; (1-benzylpyrazol-4-yl)boronic acid

Technical Data

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Computed Properties

IUPAC Name:	(1-benzylpyrazol-4-yl)boronic acid
Description:	1-Benzylpyrazole-4-boronic Acid (CAS# 852362-22-2) is a useful research chemical.
Molecular Weight:	202.02
Molecular Formula:	C10H11N2O2B
Canonical SMILES:	B(C1=CN(N=C1)CC2=CC=CC=C2)(O)O
InChI:	InChI=1S/C10H11BN2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8,14-15H,7H2
InChI Key:	JXNAIAOHYPDQQC-UHFFFAOYSA-N
Boiling Point:	438.4 °C at 760 mmHg
Melting Point:	76-81 °C
Flash Point:	Not applicable
Purity:	≥ 95 %
Density:	1.17 g/cm³
Storage:	2-8 °C
MDL:	MFCD04038760
LogP:	-0.38880

Publication Number	Title	Priority Date
WO-2019169306-A1	Compounds, compositions, and methods for suppressing toxic endoplasmic reticulum stress	20180301
AU-2019226571-A1	Compounds, compositions, and methods for suppressing toxic endoplasmic reticulum stress	20180301
EP-3759072-A1	Compounds, compositions, and methods for suppressing toxic endoplasmic reticulum stress	20180301
US-2021040091-A1	Compounds, compositions, and methods for suppressing toxic endoplasmic reticulum stress	20180301
JP-2021518856-A	Compounds, compositions, and methods for controlling toxic endoplasmic reticulum stress	20180301

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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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	198
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	202.0913578
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	202.0913578
Rotatable Bond Count:	3
Topological Polar Surface Area:	58.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0