Butylboronic Acid - CAS 4426-47-5

Catalog:	BB025555
Product Name:	Butylboronic Acid
CAS:	4426-47-5
Synonyms:	butylboronic acid; butylboronic acid

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Computed Properties

IUPAC Name:	butylboronic acid
Description:	A precursor to unsymmetric borinic acids, inhibitors of serine proteases. Reagent used to prepare chiral oxazaborolidines.
Molecular Weight:	101.94
Molecular Formula:	C4H11O2B
Canonical SMILES:	B(CCCC)(O)O
InChI:	InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3
InChI Key:	QPKFVRWIISEVCW-UHFFFAOYSA-N
Boiling Point:	189.2 ℃ at 760 mmHg
Melting Point:	90-92 ℃ (lit.)
Flash Point:	Not applicable
Purity:	97 %
Density:	0.914 g/cm³
Appearance:	White hygroscopic solid
MDL:	MFCD00002106
LogP:	0.25930
Vapor Pressure:	0.000548 [mmHg]

Publication Number	Title	Priority Date
CN-113493432-A	Synthetic method and application of vomitoxin hapten and artificial antigen	20210624
CN-113201804-A	Fiber and preparation method thereof	20210521
CN-113249816-A	Transparent fiber and preparation method thereof	20210521
CN-113214137-A	Aryl ketone peptide deformylase inhibitor and application thereof in antibacterial and antitumor aspects	20210519
CN-112946157-A	Application of fluorescent thiourea derivatization reagent in 3-chloro-1, 2-propanediol detection	20210208

PMID	Publication Date	Title	Journal
20014894	20101001	Inhibition studies of soybean (Glycine max) urease with heavy metals, sodium salts of mineral acids, boric acid, and boronic acids	Journal of enzyme inhibition and medicinal chemistry
19822427	20091115	Inhibitors of bacterial N-succinyl-L,L-diaminopimelic acid desuccinylase (DapE) and demonstration of in vitro antimicrobial activity	Bioorganic & medicinal chemistry letters
18376948	20080328	Structural and spectroscopic properties of an aliphatic boronic acid studied by combination of experimental and theoretical methods	The Journal of chemical physics
17333244	20070701	Carbohydrate supplementation during prolonged cycling exercise spares muscle glycogen but does not affect intramyocellular lipid use	Pflugers Archiv : European journal of physiology
17059182	20060801	Boric acid and boronic acids inhibition of pigeonpea urease	Journal of enzyme inhibition and medicinal chemistry

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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:	38.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	102.0852098
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	102.0852098
Rotatable Bond Count:	3
Topological Polar Surface Area:	40.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0