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[ CAS No. 612532-52-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 612532-52-2

Chemical Structure| 612532-52-2

Chemical Structure| 612532-52-2

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Quality Control of [ 612532-52-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 612532-52-2 ]

SDS Specification

Alternatived Products of [ 612532-52-2 ]

Product Details of [ 612532-52-2 ]

CAS No. :	612532-52-2	MDL No. :	MFCD03412718
Formula :	C₉H₁₂FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CCJPLYPJQZYBLI-UHFFFAOYSA-N
M.W :	169.20	Pubchem ID :	22115252
Synonyms :

Calculated chemistry of [ 612532-52-2 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.85
TPSA :	46.25 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	6.25 mg/ml ; 0.0369 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	12.4 mg/ml ; 0.0733 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.431 mg/ml ; 0.00255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Safety of [ 612532-52-2 ]

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 [ 612532-52-2 ]

* 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 [ 612532-52-2 ]
Downstream synthetic route of [ 612532-52-2 ]

[ 612532-52-2 ] Synthesis Path-Upstream 1~3

1
[ 325-89-3 ]
[ 612532-52-2 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 16, p. 3685 - 3690
[2] Patent: US2006/183800, 2006, A1, . Location in patent: Page/Page column 67-68

2
[ 459-57-4 ]
[ 612532-52-2 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 16, p. 3685 - 3690

3
[ 612532-52-2 ]
[ 24424-99-5 ]
[ 862466-16-8 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 16, p. 3685 - 3690

[ 612532-52-2 ] Synthesis Path-Downstream 1~7

1
[ 612532-52-2 ]
[ 24424-99-5 ]
[ 862466-16-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3685 - 3690

2
[ 325-89-3 ]
[ 612532-52-2 ]

Yield	Reaction Conditions	Operation in experiment
		Preparation of 3-amino-3-(4-fluorophenyl)-1-propanesulfonic acid A solution of borane:tetrahydrofurane complex (1M, 100 mL) was added dropwise over 1 hour to a cold (0 C.) suspension of DL-3-amino-3-(4-fluorophenyl)propionoc acid (7.30 g, 39.9 mmol) in THF (40 mL). The mixture was heated to reflux for 22 hours. The mixture was then cooled to 0 C. and methanol (35 mL) was added over 15 minutes. The mixture was then heated to reflux for 30 minutes and concentrated to a thick oil. The oil was coevaporated 3 times with methanol (50 mL). The crude product was used directly in next step. The oil that was obtained in the previous step was dissolved in water and added dropwise to concentrated HBr (44 mL) The solution was heated at reflux for 18 hours. It was then concentrated to dryness (11.58 g). The solid was suspended in hot heptane/2-butanone then cooled to room temperature. Ether was added and the mixture was stirred for 30 minutes. The solid was collected by filtration and rinsed with ether (9.97 g, about 66% for two steps). The 3-bromo-1-(4-fluorophenyl)-1-propylamine hydrobromide (obtained in step 2, 32 mmol) was added to a solution of sodium sulfite (3.78 g, 30 mmol) in water (40 mL). The mixture was heated at 90 C. for 2.5 hours, and was then concentrated to a thick paste. Concentrated HCl (8 mL) was added to the paste. The resulting suspension was stirred for 20 minutes at room temperature. The solid was collected by filtration and rinsed with concentrated HCl (330 mL). The filtrated solid was concentrated to dryness. The solid was washed in ethanol/toluene then dried in vacuo (3.79 g). The solid was recrystallized in ethanol (25 mL) and water (6 mL). After cooling to room temperature, the solid was collected by filtration, rinsed with ethanol (25 mL) and dried overnight at 60 C. in a vacuum oven. The title compounds was obtained as a fine white crystalline solid, yield 2.37 g, 26% overall yield. 1H NMR 1H (500 MHz, D2O) delta 2.22-2.36 (m, 2H), 2.54-2.60 (m, 1H), 2.65-2.71(m, 1H), 4.37-4.40 (m, 1H), 7.07 (t, J=8.5 Hz, 2H), 7.26-7.31 (dd, J=8.3, 5.4 Hz, 2H); 13C (125 MHz, D2O) delta 28.82, 47.1, 53.5, 116.4 (d, J=22 Hz, 2C), 139.7 (d, J=11.6 Hz, 2C), 130.9, 163.2 (d, J=246 Hz, 2C); 19F (282 MHz, D2O) -112.9 to -113.0 (m); ES-MS 232 (M-1).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3685 - 3690
[2]Patent: US2006/183800,2006,A1 .Location in patent: Page/Page column 67-68

3
[ 612532-52-2 ]
1-[3-amino-3-(4-fluoro-phenyl)-propyl]-3-(2,6-difluoro-benzyl)-5-(3-methoxy-phenyl)-[1,3,5]triazinane-2,4,6-trione [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3685 - 3690

4
[ 612532-52-2 ]
[3-[3-(2,6-difluoro-benzyl)-5-(3-methoxy-phenyl)-2,4,6-trioxo-[1,3,5]triazinan-1-yl]-1-(4-fluoro-phenyl)-propyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3685 - 3690

5
[ 459-57-4 ]
[ 612532-52-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3685 - 3690

6
[ 612532-52-2 ]
[ 890147-33-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen bromide; In water; for 18.0h;Heating / reflux;	Preparation of 3-amino-3-(4-fluorophenyl)-1-propanesulfonic acid; A solution of borane:tetrahydrofurane complex (1M, 100 mL) was added dropwise over 1 hour to a cold (0 C.) suspension of DL-3-amino-3-(4-fluorophenyl)propionoc acid (7.30 g, 39.9 mmol) in THF (40 mL). The mixture was heated to reflux for 22 hours. The mixture was then cooled to 0 C. and methanol (35 mL) was added over 15 minutes. The mixture was then heated to reflux for 30 minutes and concentrated to a thick oil. The oil was coevaporated 3 times with methanol (50 mL). The crude product was used directly in next step. The oil that was obtained in the previous step was dissolved in water and added dropwise to concentrated HBr (44 mL) The solution was heated at reflux for 18 hours. It was then concentrated to dryness (11.58 g). The solid was suspended in hot heptane/2-butanone then cooled to room temperature. Ether was added and the mixture was stirred for 30 minutes. The solid was collected by filtration and rinsed with ether (9.97 g, about 66% for two steps). The 3-bromo-1-(4-fluorophenyl)-1-propylamine hydrobromide (obtained in step 2, 32 mmol) was added to a solution of sodium sulfite (3.78 g, 30 mmol) in water (40 mL). The mixture was heated at 90 C. for 2.5 hours, and was then concentrated to a thick paste. Concentrated HCl (8 mL) was added to the paste. The resulting suspension was stirred for 20 minutes at room temperature. The solid was collected by filtration and rinsed with concentrated HCl (3×30 mL). The filtrated solid was concentrated to dryness. The solid was washed in ethanol/toluene then dried in vacuo (3.79 g). The solid was recrystallized in ethanol (25 mL) and water (6 mL). After cooling to room temperature, the solid was collected by filtration, rinsed with ethanol (2×5 mL) and dried overnight at 60 C. in a vacuum oven. The title compounds was obtained as a fine white crystalline solid, yield 2.37 g, 26% overall yield. 1H NMR 1H (500 MHz, D2O) delta 2.22-2.36 (m, 2H), 2.54-2.60 (m, 1H), 2.65-2.71(m, 1H), 4.37-4.40 (m, 1H), 7.07 (t, J=8.5 Hz, 2H), 7.26-7.31 (dd, J=8.3, 5.4 Hz, 2H); 13C (125 MHz, D2O) delta 28.82, 47.1, 53.5, 116.4 (d, J=22 Hz, 2C), 139.7 (d, J=11.6 Hz, 2C), 130.9, 163.2 (d, J=246 Hz, 2C); 19F (282 MHz, D2O) -112.9 to -113.0 (m); ES-MS 232 (M-1).

Reference： [1]Patent: US2006/183800,2006,A1 .Location in patent: Page/Page column 67-68

7
[ 612532-52-2 ]
4-oxo-6-(quinolin-7-yl)-4,5-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid [ No CAS ]
N-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-6-(7-quinolyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1%		Oxalyl chloride (280 pi, 3.3 mmol) was added to a suspension of 4-oxo-6-(quinolin-7-yl)-4,5-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid (Intermediate 117A, 200 mg, 653 pmol) in di- chloromethane (5.5 ml), followed by one drop of DMF. After stirring at RT for 1H, the volatiles were removed under reduced pressure, and the residue was slowly added to a solution of <strong>[612532-52-2]3-amino-3-(4-fluorophenyl)propan-1-ol</strong> (110 mg, 653 pmol) and N,N-diisopropylethylamine (340 pi, 2.0 mmol) in dichloromethane (5.0 ml). The mixture was stirred at RT overnight. dichloro- methane and water were added, the layers were separated, and the aqueous layer was extract- ed with dichloromethane. The combined organic layers were dried over magnesium sulfate, fil- tered and concentrated. The residue was purified by preparative HPLC (Method P9) to afford the title compound. Yield: 2.1 mg (1% of theory). LC/MS [Method 7]: Rt = 0.70 min; MS (ESIpos): m/z = 458 [M+H]+. 1H-NMR (500 MHz, DMSO-d6): d [ppm] = 11.63 (br. s, 1H), 8.99 (dd, 1H), 8.91 (d, 1H), 8.45 (d, 1H), 8.43 (dd, 1H), 8.25 (s, 1H), 8.11 (d, 1H), 7.99 (dd, 1H), 7.61 (dd, 1H), 7.48-7.42 (m, 2H), 7.39 (d, 1H), 7.19-7.13 (m, 2H), 5.23-5.17 (m, 1H), 4.63 (t, 1H), 3.49-3.37 (m, 2H), 2.12-2.04 (m, 1H), 1.98-1.89 (m, 1H).

Reference： [1]Patent: WO2019/219517,2019,A1 .Location in patent: Page/Page column 366-367

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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.
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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.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
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P310	Immediately call a POISON CENTER or doctor/physician.
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P312	Call a POISON CENTER or doctor/physician if you feel unwell.
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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.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P378
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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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:
P370 + P380	In case of fire: Evacuate area.
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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Ghs Hazard Statements

Physical hazards
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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
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H222	Extremely flammable aerosol
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H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
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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
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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
H270	May cause or intensify fire; oxidizer
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H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
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
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
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