3-(Methylcarbamoyl)benzeneboronic Acid - CAS 832695-88-2

Catalog:	BB037001
Product Name:	3-(Methylcarbamoyl)benzeneboronic Acid
CAS:	832695-88-2
Synonyms:	[3-(methylcarbamoyl)phenyl]boronic acid; [3-(methylcarbamoyl)phenyl]boronic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	[3-(methylcarbamoyl)phenyl]boronic acid
Description:	Used in the preparation of thiazolopyridinylacetamide derivatives and analogs for use as PI3K and mTOR kinase inhibitors.
Molecular Weight:	178.98
Molecular Formula:	C8H10NO3B
Canonical SMILES:	B(C1=CC(=CC=C1)C(=O)NC)(O)O
InChI:	InChI=1S/C8H10BNO3/c1-10-8(11)6-3-2-4-7(5-6)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChI Key:	FYFFPNFUVMBPRZ-UHFFFAOYSA-N
Density:	1.23 g/cm³
MDL:	MFCD04038918
LogP:	-0.88310

Publication Number	Title	Priority Date
WO-2021201036-A1	Hydroxypyrrolidine derivative and medicinal application thereof	20200331
US-2021214366-A1	Bicyclic heterocycles as fgfr inhibitors	20200115
WO-2021146424-A1	Bicyclic heterocycles as fgfr inhibitors	20200115
WO-2021088787-A1	Quinazoline compound used as axl inhibitor	20191107
US-2021115053-A1	Bicyclic heterocycles as fgfr inhibitors	20191016

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Related Functional Groups

Boronic Acids and Esters

[1022092-33-6]
1-(2-Cyanoethyl)-1H-pyrazole-4-boronic Acid Pinacol Ester
[766549-26-2]
2-Chloro-4-hydroxyphenylboronic Acid
[871126-22-6]
2-Fluoro-4-formylphenylboronic acid
[380430-53-5]
2-Ethoxycarbonylphenylboronic Acid
[163105-90-6]
2-Methoxy-3-pyridylboronic Acid
[355836-10-1]
2-Methoxy-4-(trifluoromethoxy)phenylboronic Acid

GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	186
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.0753733
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	179.0753733
Rotatable Bond Count:	2
Topological Polar Surface Area:	69.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0