[ CAS No. 1025010-58-5 ]

Name: 1025010-58-5|8-Methyl-5-quinolineboronic Acid|98%
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Quality Control of [ 1025010-58-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1025010-58-5 ]

Product Details of [ 1025010-58-5 ]

CAS No. :	1025010-58-5	MDL No. :	MFCD05256435
Formula :	C₁₀H₁₀BNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFARJKOFXMGAPR-UHFFFAOYSA-N
M.W :	187.00 g/mol	Pubchem ID :	4715077
Synonyms :

Calculated chemistry of [ 1025010-58-5 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.53
TPSA :	53.35 Å²

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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.776 mg/ml ; 0.00415 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.22 mg/ml ; 0.00651 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.196 mg/ml ; 0.00105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Safety of [ 1025010-58-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1025010-58-5 ]

* 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 [ 1025010-58-5 ]

[ 1025010-58-5 ] Synthesis Path-Downstream 1~3

1
[ 1025010-58-5 ]
[ 1210043-68-7 ]
[ 1210043-99-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate In ethanol; water; toluene at 70℃;	L Tert-butyl 2-(benzofuran-2-carbonylamino)-4-(trifluoromethylsulfonyloxy)thiophene-3-carboxylate (7), (8-methyl-5-quinolyl)boronic acid (48), Tetrakis(triphenylphosphine)palladium(0), and sodium carbonate, were combined in 2: 1: 1 ethanol, toluene and water the biphasic mixture was stirred vigorously in sealed vial at 70 0C. After 2 hours, the mixture was filtered through Celite and the Celite rinsed with methylene chloride. The organic fraction of the filtrate was washed with water, dried with sodium sulfate, filtered, concentrated, triturated in methanol, centrifuged, decanted and the resulting solid was dried under vacuum and treated with a 1 : 1 mixture of methylene chloride and trifluoroacetic acid. After 4 hours the mixture was concentrated in vacuo, and the residue triturated in methylene chloride, centrifuged, decanted and dried under high vacuum to give 49A as a white powder (18.1 mg, 31 %). 1H NMR (500 MHz, DMSO de) δ = 12.93 (br, 1 H), 12.60 (s, 1 H), 8.94 (m, 1 H), 8.01 (d, 1 H), 7.89 (s, 1 H), 7.87 (d, 1 H),7.75 (d, 1 H), 7.66 (d, 1 H), 7.57 (t, 1 H), 7.54 (dd, 1 H), 7.44-7.41 (m, 3 H), 7.11 (s, 1 H),2.76 (s, 3 H) ppm. ESI MS [M + H] 429.22.

Reference： [1]Current Patent Assignee: CALCIMEDICA, INC. - WO2010/25295, 2010, A2 Location in patent: Page/Page column 132-133

2
[ 1025010-58-5 ]
[ 100-39-0 ]
C₁₇H₁₅N [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
62%	With (triphenylphosphine)gold(I) chloride; caesium carbonate In 1,2-dichloro-ethane at 80℃; for 12h; Inert atmosphere;

Reference： [1]Zang, Wenqing; Wei, Yin; Shi, Min [Chemistry - An Asian Journal, 2018, vol. 13, # 19, p. 2791 - 2795]

3
[ 1025010-58-5 ]
Ac-Gly-Pro-Dha-Phe-NH<SUB>2</SUB> [ No CAS ]
C₃₁H₃₆N₆O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With lumiflavin In aq. phosphate buffer for 6h; Irradiation; Inert atmosphere; chemoselective reaction;

Reference： [1]Bloom, Steven; Chilamari, Maheshwerreddy; Immel, Jacob R. [Chemical Science, 2021, vol. 12, # 29, p. 10083 - 10091]

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[ 1025010-58-5 ]

Organoboron

[ N/A ]

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[ ]

(8-Methylquinolin-4-yl)boronic acid

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[ 1025010-58-5 ]

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H200	Unstable explosive
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1025010-58-5 ]

Quality Control of [ 1025010-58-5 ]

Related Doc. of [ 1025010-58-5 ]

Product Details of [ 1025010-58-5 ]

Calculated chemistry of [ 1025010-58-5 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1025010-58-5 ]

Application In Synthesis of [ 1025010-58-5 ]

[ 1025010-58-5 ] Synthesis Path-Downstream 1~3

Related Functional Groups of [ 1025010-58-5 ]

Organoboron

Related Parent Nucleus of [ 1025010-58-5 ]

Quinolines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1025010-58-5 ]

Related Parent Nucleus of
[ 1025010-58-5 ]