3-(1H-Tetrazol-5-yl)phenylboronic Acid - CAS 775351-30-9

Catalog:	BB035983
Product Name:	3-(1H-Tetrazol-5-yl)phenylboronic Acid
CAS:	775351-30-9
Synonyms:	[3-(2H-tetrazol-5-yl)phenyl]boronic acid; [3-(2H-tetrazol-5-yl)phenyl]boronic acid

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Computed Properties

IUPAC Name:	[3-(2H-tetrazol-5-yl)phenyl]boronic acid
Description:	3-(1H-Tetrazol-5-yl)phenylboronic Acid (CAS# 775351-30-9) is a useful research chemical compound.
Molecular Weight:	189.97
Molecular Formula:	C7H7N4O2B
Canonical SMILES:	B(C1=CC(=CC=C1)C2=NNN=N2)(O)O
InChI:	InChI=1S/C7H7BN4O2/c13-8(14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4,13-14H,(H,9,10,11,12)
InChI Key:	XMJKBDSKRITXBW-UHFFFAOYSA-N
Boiling Point:	517.4 °C at 760 mmHg
Density:	1.51 g/cm³
Appearance:	Solid
MDL:	MFCD11044436
LogP:	-1.45350

Publication Number	Title	Priority Date
WO-2020215037-A1	Combination with checkpoint inhibitors to treat cancer	20190418
US-2019300569-A1	Peptide macrocycles against acinetobacter baumannii	20180328
WO-2019173761-A1	C-abl tyrosine kinase inhibitory compound embodiments and methods of making and using the same	20180309
US-2021101872-A1	C-abl tyrosine kinase inhibitory compound embodiments and methods of making and using the same	20180309
EP-3523292-A1	Heteroaryl compounds and their use as mer inhibitors	20161010

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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:	195
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	190.0662056
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	190.0662056
Rotatable Bond Count:	2
Topological Polar Surface Area:	94.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0