4-(Diethylcarbamoyl)phenylboronic Acid - CAS 389621-80-1

Catalog:	BB023810
Product Name:	4-(Diethylcarbamoyl)phenylboronic Acid
CAS:	389621-80-1
Synonyms:	[4-[diethylamino(oxo)methyl]phenyl]boronic acid; [4-(diethylcarbamoyl)phenyl]boronic acid

Technical Data

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Computed Properties

IUPAC Name:	[4-(diethylcarbamoyl)phenyl]boronic acid
Description:	4-(Diethylcarbamoyl)phenylboronic Acid (CAS# 389621-80-1) is a useful research chemical.
Molecular Weight:	221.06
Molecular Formula:	C11H16NO3B
Canonical SMILES:	B(C1=CC=C(C=C1)C(=O)N(CC)CC)(O)O
InChI:	InChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3
InChI Key:	ZCGVBHIMRVYWOH-UHFFFAOYSA-N
Boiling Point:	423.3 °C at 760 mmHg
Density:	1.14 g/cm³
Appearance:	Solid
MDL:	MFCD03411949
LogP:	-0.15160

Publication Number	Title	Priority Date
US-2015218124-A1	Catechol o-methyltransferase activity inhibiting compounds	20120524
EP-2324032-A2	Inhibitors of beta-secretase	20080819
US-2011218192-A1	Inhibitors Of Beta-Secretase	20080819
US-2013317014-A1	Inhibitors of beta-secretase	20080819
US-8450308-B2	Inhibitors of beta-secretase	20080819

PMID	Publication Date	Title	Journal
20710065	20100811	Phenylboronic-acid-based carbohydrate binders as antiviral therapeutics: monophenylboronic acids	Antiviral chemistry & chemotherapy

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Related Functional Groups

Boronic Acids and Esters

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2,4-Diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
[163105-90-6]
2-Methoxy-3-pyridylboronic Acid
[470478-90-1]
4-(4-Boc-piperazino)phenylboronic Acid Pinacol Ester
[364044-44-0]
4'-Chloro-4-biphenylboronic Acid
[1245906-70-0]
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[850623-36-8]
Potassium (4-Cyanophenyl)trifluoroborate

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word:	Warning

Complexity:	223
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	221.1223235
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	221.1223235
Rotatable Bond Count:	4
Topological Polar Surface Area:	60.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0