[ CAS No. 931105-37-2 ] {[proInfo.proName]}

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2D 3D

Structure of 931105-37-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 931105-37-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 931105-37-2 ]

SDS Specification

Alternatived Products of [ 931105-37-2 ]

Product Details of [ 931105-37-2 ]

CAS No. :	931105-37-2	MDL No. :	MFCD11617316
Formula :	C₇H₅BrFNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWPLSFRRQYGYTD-UHFFFAOYSA-N
M.W :	234.02	Pubchem ID :	45588056
Synonyms :

Calculated chemistry of [ 931105-37-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.17
TPSA :	39.19 ?2

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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.487 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.25 mg/ml ; 0.00533 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.135 mg/ml ; 0.000575 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Safety of [ 931105-37-2 ]

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 [ 931105-37-2 ]

* 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.

Upstream synthesis route of [ 931105-37-2 ]
Downstream synthetic route of [ 931105-37-2 ]

[ 931105-37-2 ] Synthesis Path-Upstream 1~2

1
[ 29241-66-5 ]
[ 74-88-4 ]
[ 931105-37-2 ]

Yield	Reaction Conditions	Operation in experiment
80%	With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 20 h;	Iodomethane 0.75 mL (12 mmol) and potassium carbonate 2.5 g (18 mmol) were added to a DMF (8 mL) solution of 5-bromo-2-fluoronicotinic acid 2.0 g (9.1 mmol), and the mixture was stirred at room temperature for 20 hours. After the completion of the reaction, water was added to the reaction mixture, and followed by extraction with ethyl acetate. The organic layer was washed with water, dried over anhydrous magnesium sulfate, and filtered. The filtrate was concentrated under reduced pressure. The concentrated residue was purified by silica gel column chromatography (eluting solvent: hexane:ethyl acetate) to give the title compound 1.7 g (7.3 mmol, yield 80percent) as a white solid. Mass spectrum (CI, m/z):234, 236[M+1]⁺. ¹H-NMR spectrum (400MHz, DMSO-d₆) δ:8.66 (dd, J = 1.3, 2.6 Hz, 1H), 8.56 (dd, J = 2.6, 8.2 Hz, 1H), 3.89 (s, 3H).

Reference： [1] Patent: EP3333163, 2018, A1, . Location in patent: Paragraph 1387; 1388

2
[ 78686-79-0 ]
[ 931105-37-2 ]

Yield	Reaction Conditions	Operation in experiment
57%	With cesium fluoride In dimethyl sulfoxide at 20 - 60℃; for 52 h;	B) Methyl 5-bromo-2-fluoronicotinate; To a solution of methyl 5-bromo-2-chloronicotinate (170 mg, 0.68 mmol) in 3 mL of DMSO was added CsF (152 mg, 1.0 mmol). The solution was stirred at room temperature for 2 d and then heated at 60° C. for 4 h. After cooling, the mixture was diluted with 30 mL of H₂O. The aqueous solution was extracted with EtOAc and the combined organic layers were washed with brine, and dried over MgSO₄. After filtration and concentration in vacuo, the residue was purified by silica gel flash chromatography to give the desired product (90 mg, 57percent yield). MS (ESI⁺) m/z 234.06, 236.09 (M+H)⁺.

Reference： [1] Patent: US2007/78140, 2007, A1, . Location in patent: Page/Page column 35-36

[ 931105-37-2 ] Synthesis Path-Downstream 1~1

1
[ 253168-94-4 ]
[ 931105-37-2 ]
C₁₉H₂₃BrN₂O₆S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetonitrile; at 80℃; for 5h;Inert atmosphere;	Compound WX069-2 (2.70 g, 3.46 mmol) andcompound WX069-3 (946.13 mg, 3.46 nmol) were disBr stirred for 5 hours under nitrogen atmosphere. After thesolved in acetonitrile (20.00 mE) at room temperature followed by the addition of potassium carbonate (559.70 mg,4.05 mmol). The reaction mixture was heated to 80 C. andreaction, the mixture was cooled to room temperature,quenched with water (20 mE), diluted with water (40 mE)and extracted with ethyl acetate (20 mEx3). The organicphases were combined, washed with saturated brine (20 mLx2) and dried over anhydrous sodium sulfate, followed by filtration. The filtrate was concentrated under reduced pressure to remove the solvent. The obtained residue was isolated by silica gel colunm chromatography (eluent: petroleum ether/ethyl acetate=100/0-100/70, volume ratio) to obtain the target product WX069-4. ?H NMR (400 MHz, CDC13) oe: 8.57 (d, J=7.5 Hz, 1H), 8.32 (d, J=2.5 Hz, 1H), 8.24 (d, J=2.5 Hz, 1H), 7.06-6.95 (m, 2H), 6.89 (d, J=8.3 Hz, 1H), 5.82 (q, J=6.6 Hz, 1H), 4.13 (q, J=7.0 Hz, 2H), 3.89 (d, J=13.1 Hz, 6H), 3.81 (dd, J=6.5, 14.8 Hz, 1H), 3.47 (dd, J=6.4, 14.7 Hz, 1H), 2.64 (s, 3H), 1.48 (t, J=6.9 Hz, 3H).

Reference： [1]Patent: US2019/177318,2019,A1 .Location in patent: Paragraph 0297-0298; 0301-0302

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

Historical Records

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[ 931105-37-2 ]

Fluorinated Building Blocks

[ 29241-66-5 ]

5-Bromo-2-fluoronicotinic acid

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Methyl 2,5-difluoronicotinate

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2-Fluoro-5-methylnicotinic acid

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5-Bromo-2-fluoronicotinic acid

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Methyl 5-bromo-6-methoxynicotinate

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Related Parent Nucleus of
[ 931105-37-2 ]

Pyridines

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5-Bromo-2-fluoronicotinic acid

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Methyl 5-bromonicotinate

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Methyl 2,5-difluoronicotinate

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P233	Keep container tightly closed.
P234	Keep only in original container.
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P265	Wash skin thouroughly after handling.
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Code	Phrase
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P304	IF INHALED:
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H401	Toxic to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 931105-37-2 ] {[proInfo.proName]}

Quality Control of [ 931105-37-2 ]

Related Doc. of [ 931105-37-2 ]

Product Details of [ 931105-37-2 ]

Calculated chemistry of [ 931105-37-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 931105-37-2 ]

Application In Synthesis of [ 931105-37-2 ]

[ 931105-37-2 ] Synthesis Path-Upstream 1~2

[ 931105-37-2 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 931105-37-2 ]

Fluorinated Building Blocks

Bromides

Esters

Related Parent Nucleus of [ 931105-37-2 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 931105-37-2 ]

Related Parent Nucleus of
[ 931105-37-2 ]