Pyrazole-3-boronic Acid Pinacol Ester - CAS 844501-71-9

Name: Pyrazole-3-boronic Acid Pinacol Ester
Brand: BOC Sciences
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Catalog:	BB037199
Product Name:	Pyrazole-3-boronic Acid Pinacol Ester
CAS:	844501-71-9
Synonyms:	5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Technical Data

IUPAC Name:	5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Description:	Pyrazole-3-boronic Acid Pinacol Ester (CAS# 844501-71-9) is a usefyl synthetic intermediate. It can be used to prepare (aminoaryl)(benzyloxy)pyridines as potential antitumor agents.
Molecular Weight:	194.04
Molecular Formula:	C9H15N2O2B
Canonical SMILES:	B1(OC(C(O1)(C)C)(C)C)C2=CC=NN2
InChI:	InChI=1S/C9H15BN2O2/c1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7/h5-6H,1-4H3,(H,11,12)
InChI Key:	KWLOIDOKWUESNM-UHFFFAOYSA-N
Boiling Point:	335.373 °C at 760 mmHg
Density:	1.091 g/cm³
MDL:	MFCD07368044
LogP:	0.70890

GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P310, P321, P330, P405, and P501
Signal Word:	Danger

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Complexity:	217
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.1226579
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	194.1226579
Rotatable Bond Count:	1
Topological Polar Surface Area:	47.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0