[ CAS No. 380430-68-2 ] {[proInfo.proName]}

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2D 3D

Structure of 380430-68-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 380430-68-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 380430-68-2 ]

SDS Specification

Alternatived Products of [ 380430-68-2 ]

Product Details of [ 380430-68-2 ]

CAS No. :	380430-68-2	MDL No. :	MFCD03411945
Formula :	C₁₁H₁₆BNO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWLNHPXWZRALFS-UHFFFAOYSA-N
M.W :	237.06	Pubchem ID :	2773228
Synonyms :		Chemical Name :	(3-((tert-Butoxycarbonyl)amino)phenyl)boronic acid

Calculated chemistry of [ 380430-68-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	66.51
TPSA :	78.79 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	-0.86
Consensus Log Po/w :	0.35

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.81 mg/ml ; 0.00764 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.533 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.34 mg/ml ; 0.00566 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Safety of [ 380430-68-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 380430-68-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 380430-68-2 ]

[ 380430-68-2 ] Synthesis Path-Downstream 1~1

1
[ 890315-72-7 ]
[ 380430-68-2 ]
[ 1237518-52-3 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; for 2.0h;Inert atmosphere; Reflux;	Reference Example 2b; Water (0.6 mL), sodium carbonate (0.16 g), 3-(tert-butoxycarbonylamino)phenylboronic acid (0.14 g), and tetrakis(triphenylphosphine)palladium(0) (29 mg) were added to an ethylene glycol dimethyl ether (2.0 mL) solution of <strong>[890315-72-7]tert-butyl 4-bromo-2-nitrobenzoate</strong> (0.15 g), followed by heating to reflux under a nitrogen atmosphere for 2 hours. The reaction mixture was cooled to room temperature, and then ethyl acetate and a saturated aqueous solution of sodium bicarbonate were added thereto. The organic layer was separated, washed with a saturated aqueous solution of sodium chloride, and dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. The obtained residue was purified by silica gel column chromatography [eluent: 95-91% hexane/ethyl acetate] to obtain 0.17 g of tert-butyl 4-(3-(tert-butoxycarbonylamino)phenyl)-2-nitrobenzoate as a light yellow solid.1H-NMR (CDCl3) delta: 1.54 (9H, s), 1.58 (9H, s), 6.55-6.63 (1H, broad), 7.24-7.28 (1H, m), 7.33 (1H, d, J=8.6 Hz), 7.39 (1H, d, J=7.8 Hz), 7.74 (1H, s), 7.80 (1H, d, J=8.1 Hz), 7.84 (1H, dd, J=7.9, 1.6 Hz), 7.99 (1H, d, J=1.7 Hz).

Reference： [1]Patent: US2011/275797,2011,A1 .Location in patent: Page/Page column 46

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Technical Information

? Acyl Group Substitution ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Ester Cleavage ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Nomenclature of Ethers ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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[ CAS No. 380430-68-2 ] {[proInfo.proName]}

Quality Control of [ 380430-68-2 ]

Related Doc. of [ 380430-68-2 ]

Product Details of [ 380430-68-2 ]

Calculated chemistry of [ 380430-68-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 380430-68-2 ]

Application In Synthesis of [ 380430-68-2 ]

[ 380430-68-2 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 380430-68-2 ]

Organoboron

Aryls

Amides

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 380430-68-2 ]