[ CAS No. 105365-51-3 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 105365-51-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 105365-51-3 ]

SDS Specification

Alternatived Products of [ 105365-51-3 ]

Product Details of [ 105365-51-3 ]

CAS No. :	105365-51-3	MDL No. :	MFCD03427054
Formula :	C₁₀H₁₅BO₃	Boiling Point :	-
Linear Structure Formula :	CH₃(CH₂)₃OC₆H₄B(OH)₂	InChI Key :	QUPFQMXWFNJUNJ-UHFFFAOYSA-N
M.W :	194.04	Pubchem ID :	3836310
Synonyms :

Calculated chemistry of [ 105365-51-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.18
TPSA :	49.69 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.925 mg/ml ; 0.00477 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.368 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.451 mg/ml ; 0.00232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Safety of [ 105365-51-3 ]

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 [ 105365-51-3 ]

* 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 [ 105365-51-3 ]

[ 105365-51-3 ] Synthesis Path-Downstream 1~17

1
[ 105365-51-3 ]
[ 326474-06-0 ]
(1S,6R,8R)-3-(4''-butyloxyphenyl)-8-(4'-chlorophenyl)-2,4,7-trioxa-3-borabicyclo[4.4.0]decane [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2001,p. 375 - 381

2
[ 105365-51-3 ]
[ 326474-07-1 ]
(1S,6R,8R)-3-(4''-butyloxyphenyl)-8-(4'-fluorophenyl)-2,4,7-trioxa-3-borabicyclo[4.4.0]decane [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2001,p. 375 - 381

3
[ 105365-51-3 ]
[ 326474-08-2 ]
(1S,6R,8R)-3-(4''-butyloxyphenyl)-8-[4'-(trifluoromethyl)phenyl]-2,4,7-trioxa-3-borabicyclo[4.4.0]decane [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2001,p. 375 - 381

4
[ 105365-51-3 ]
[ 326474-09-3 ]
(1S,6R,8R)-3-(4''-butyloxyphenyl)-8-[4'-(trifluoromethyloxy)phenyl]-2,4,7-trioxa-3-borabicyclo[4.4.0]decane [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2001,p. 375 - 381

5
[ 105365-51-3 ]
[ 368452-29-3 ]
(1S,6R,8R)-8-phenyl-3-(4'-butyloxyphenyl)-2,4,7-trioxa-3-borabicyclo[4.4.0]decane [ No CAS ]

Reference： [1]Journal of Carbohydrate Chemistry,2001,vol. 20,p. 315 - 327

6
[ 105365-51-3 ]
[ 368452-31-7 ]
(1S,6R,8R)-8-biphenyl-3-(4'-butyloxyphenyl)-2,4,7-trioxa-3-borabicyclo[4.4.0]decane [ No CAS ]

Reference： [1]Journal of Carbohydrate Chemistry,2001,vol. 20,p. 315 - 327

7
[ 183438-24-6 ]
[ 105365-51-3 ]
[ 406461-38-9 ]

Reference： [1]Organic Letters,2002,vol. 4,p. 513 - 516
[2]Patent: US2004/147742,2004,A1 .Location in patent: Page 2

8
[ 105365-51-3 ]
[ 220615-61-2 ]
[ 220615-62-3 ]

Reference： [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 219 - 232

9
[ 105365-51-3 ]
[ 368452-29-3 ]
(4aR,6R,8aS)-2-(4-Butoxy-phenyl)-6-phenyl-hexahydro-pyrano[3,2-d][1,3,2]dioxaborinine [ No CAS ]