[ CAS No. 1259224-17-3 ]

Name: 1259224-17-3|3-Bromoquinoline-7-carbaldehyde|95%
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SKU: A983612
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3d Animation Molecule Structure of 1259224-17-3

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Quality Control of [ 1259224-17-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1259224-17-3 ]

SDS Specification

Alternatived Products of [ 1259224-17-3 ]

Product Details of [ 1259224-17-3 ]

CAS No. :	1259224-17-3	MDL No. :	MFCD19441212
Formula :	C₁₀H₆BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARXAJGOYRWLLNK-UHFFFAOYSA-N
M.W :	236.07	Pubchem ID :	57347306
Synonyms :

Calculated chemistry of [ 1259224-17-3 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.83
TPSA :	29.96 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.0994 mg/ml ; 0.000421 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.406 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00733 mg/ml ; 0.000031 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Safety of [ 1259224-17-3 ]

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 [ 1259224-17-3 ]

* 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 [ 1259224-17-3 ]

[ 1259224-17-3 ] Synthesis Path-Downstream 1~2

1
[ 3406-77-7 ]
[ 1259224-17-3 ]
[ 2677829-34-2 ]

Yield	Reaction Conditions	Operation in experiment
35%	With tetraaqua[4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]nickel(II) chloride; (Ir[dF(Me)ppy]₂(dtbbpy))PF₆; 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 20℃; for 15h; Irradiation;

Reference： [1]Christian, Alec H. [Journal of Organic Chemistry, 2021, vol. 86, # 15, p. 10914 - 10920]

2
[ 1259224-17-3 ]
[ 2248640-57-3 ]
[ 2683583-19-7 ]

Yield	Reaction Conditions	Operation in experiment
66.2%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In 1,4-dioxane; water at 90℃; for 2h; Inert atmosphere;	370 3-[2-Chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridyl)phenyl]phenyl]quinoline-7- carbaldehyde To a solution of 3-bromoquinoline-7-carbaldehyde (25 mg, 0.11 mmol), 6-[2-chloro-3-[2- chloro-3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-methoxy-pyridine-3- carbaldehyde (51 mg, 0.11 mmol) and potassium carbonate (44 mg, 0.32 mmol) in degassed dioxane/water (6: 1) was added Pd(PPh3)4 (12 mg, 0.01 mmol) and the mixture was stirred at 90°for 2 hours under N2(g). Water was added and the mixture was extracted into EtOAc three times. The combined organic layers were dried over anhydrous sodium sulfate, concentrated, and purified on silica gel column using EtOAc in hexanes (0 to 20% gradient) to provide 3- [2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridyl)phenyl]phenyl]quinoline-7- carbaldehyde (36 mg, 66.2 %). MS: m/z found 513.1 [M+H]+.

Reference： [1]Current Patent Assignee: ARBUTUS BIOPHARMA CORP - WO2021/158481, 2021, A1 Location in patent: Page/Page column 842-843

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[ 1259224-17-3 ]

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H412	Harmful to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1259224-17-3 ]

Quality Control of [ 1259224-17-3 ]

Related Doc. of [ 1259224-17-3 ]

Product Details of [ 1259224-17-3 ]

Calculated chemistry of [ 1259224-17-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1259224-17-3 ]

Application In Synthesis of [ 1259224-17-3 ]

[ 1259224-17-3 ] Synthesis Path-Downstream 1~2

Related Functional Groups of [ 1259224-17-3 ]

Bromides

Aldehydes

Related Parent Nucleus of [ 1259224-17-3 ]

Quinolines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1259224-17-3 ]

Related Parent Nucleus of
[ 1259224-17-3 ]