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[ CAS No. 950691-52-8 ]

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3d Animation Molecule Structure of 950691-52-8

Chemical Structure| 950691-52-8

Chemical Structure| 950691-52-8

Structure of 950691-52-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 950691-52-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 950691-52-8 ]

SDS Specification

Alternatived Products of [ 950691-52-8 ]

Product Details of [ 950691-52-8 ]

CAS No. :	950691-52-8	MDL No. :	MFCD13189060
Formula :	C₆H₃ClFNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNOGYCPIVIXHRK-UHFFFAOYSA-N
M.W :	159.55 g/mol	Pubchem ID :	21698194
Synonyms :

Calculated chemistry of [ 950691-52-8 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.59
TPSA :	29.96 Å²

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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.34 mg/ml ; 0.00838 mol/l
Class :	Soluble
Log S (Ali) :	-1.61
Solubility :	3.89 mg/ml ; 0.0244 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.222 mg/ml ; 0.00139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Safety of [ 950691-52-8 ]

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 [ 950691-52-8 ]

* 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 [ 950691-52-8 ]
Downstream synthetic route of [ 950691-52-8 ]

[ 950691-52-8 ] Synthesis Path-Upstream 1~3

1
[ 1369256-86-9 ]
[ 950691-52-8 ]

Reference： [1] Patent: WO2012/75917, 2012, A1, . Location in patent: Page/Page column 31
[2] Patent: WO2016/11930, 2016, A1, . Location in patent: Page/Page column 147

2
[ 68-12-2 ]
[ 950691-52-8 ]

Yield	Reaction Conditions	Operation in experiment
2.19 g	Stage #1: With n-butyllithium In diethyl ether; hexane at -78℃; for 0.5 h; Inert atmosphere Stage #2: at -78℃; for 0.5 h; Inert atmosphere	INTERMEDIATE 47 PREPARATION OF 6-CHLORO-5-FLUOROPYRIDINE-3-CARBALDEHYDE Butyllithium (2.5 M in hexane, 13.8 mL, 34.4 mmol) was added to a solution of 5-bromo-2- chloro-3-fluoro-pyridine (5.14 g, 24.6 mmol) in anhydrous diethyl ether (80 mL) at -78 °C. After 30 minutes, anhydrous DMF (24.8 mL, 320 mmol) was added and the mixture was stirred at -78 °C. After 30 min water was added and the mixture was extracted three times with EtOAc. The combined organic phases were washed with brine, dried over Na₂SO₄, and concentrated under reduced pressure. The crude product was purified by column chromatography (cyclohexane-EtOAc, 95:5 to 60:40) to afford the title compound (2.19 g) as a pale yellow solid. LC-MS (Method A): m/z = 177.9 [M+H+H₂O]⁺, 0.71 min.

Reference： [1] Patent: WO2017/96301, 2017, A1, . Location in patent: Page/Page column 99; 163; 164

3
[ 34552-15-3 ]
[ 950691-52-8 ]

Reference： [1] Patent: WO2012/75917, 2012, A1,
[2] Patent: WO2016/11930, 2016, A1,

[ 950691-52-8 ] Synthesis Path-Downstream 1~2

1
[ 34552-15-3 ]
[ 950691-52-8 ]

Reference： [1]Patent: WO2012/75917,2012,A1
[2]Patent: WO2016/11930,2016,A1

2
[ 950691-52-8 ]
[ 138133-34-3 ]
6-((2S,SS)-2,5-dimethylpyrrolidin-1-yl)-5-fluoronicotinaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
190 mg	With potassium carbonate In dimethyl sulfoxide at 60℃;	Intermediate 7 To 6-chloro-5-fluoronicotinaldehyde (250 mg, 1 .567 mmol) in DMSO (5 mL) were added (2S,5S)-2,5-dimethylpyrrolidine, hydrochloride (276 mg, 2.037 mmol), triethylamine (0.437 mL, 3.13 mmol), and K2C03 (282 mg, 2.037 mmol), and the reaction mixture was stirred overnight at 60 °C. The reaction was quenched with water (5 mL) and then extracted with EtOAc (4 X 5 mL). The organic extracts were combined and washed with brine, dried (MgS04), filtered and concentrated. Purification by flash chromatography on Si02 (gradient from 0 to 30% EtOAc/hexanes) afforded 6-((2S,5S)-2,5-dimethylpyrrolidin-1 -yl)-5- fluoronicotinaldehyde (190 mg) as a yellow oil. LC-MS (ES) m/z = 223 [M+H]+. 1H NMR (400 MHz, DMSO-de): δ 1 .12 (d, J = 6.1 Hz, 6H). 1 .64 (d, J = 5.8 Hz, 2H), 2.14 - 2.27 (m, 2H), 4.55 (br. s, 2H), 7.68 (dd, J = 14.5, 1 .8 Hz, 1 H), 8.49 (t, J = 2.0 Hz, 1 H), 9.77 (d, J = 2.5 Hz, 1 H).

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2019/49061, 2019, A1 Location in patent: Page/Page column 170

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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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.
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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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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
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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P401
P402	Store in a dry place.
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P411
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Disposal
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Ghs Hazard Statements

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H316	Causes mild skin irritation
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H319	Causes serious eye irritation
H320	Causes eye irritation
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H370	Causes damage to organs
H371	May cause damage to organs
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H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere