[ CAS No. 1550-35-2 ] {[proInfo.proName]}

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Quality Control of [ 1550-35-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1550-35-2 ]

SDS Specification

Alternatived Products of [ 1550-35-2 ]

Product Details of [ 1550-35-2 ]

CAS No. :	1550-35-2	MDL No. :	MFCD00010326
Formula :	C₇H₄F₂O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WCGPCBACLBHDCI-UHFFFAOYSA-N
M.W :	142.10	Pubchem ID :	73770
Synonyms :

Calculated chemistry of [ 1550-35-2 ] Expand+

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 :	31.75
TPSA :	17.07 ?2

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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	0.74 mg/ml ; 0.00521 mol/l
Class :	Soluble
Log S (Ali) :	-1.86
Solubility :	1.96 mg/ml ; 0.0138 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.188 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Safety of [ 1550-35-2 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1989
Hazard Statements:	H226-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1550-35-2 ]

* 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 [ 1550-35-2 ]
Downstream synthetic route of [ 1550-35-2 ]

[ 1550-35-2 ] Synthesis Path-Upstream 1~1

1
[ 1550-35-2 ]
[ 247564-66-5 ]

Reference： [1] Canadian Journal of Chemistry, 2007, vol. 85, # 4, p. 283 - 292

[ 1550-35-2 ] Synthesis Path-Downstream 1~3

1
[ 367-34-0 ]
[ 1550-35-2 ]
[ 24850-33-7 ]
[ 1281881-43-3 ]

Reference： [1]Medicinal Chemistry Research,2012,vol. 21,p. 1090 - 1097

2
[ 1550-35-2 ]
(4R,12aS)-7-methoxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxamide [ No CAS ]
[ 1335210-35-9 ]

Yield	Reaction Conditions	Operation in experiment
600 mg	With triethylsilane; trifluoroacetic acid; In toluene;Reflux;	Triethylsilane (3.4 g) was added to a mixture of (4R,12aS)-7-methoxy-4-methyl-6,8-dioxo- 3,4,6,8,12, 12a-hexahydro-2H-[l,3]oxazino [3,2-d]pyrido[l,2-a] pyrazine-9-carboxamide (formula 9, 3 g) and 2,4-diflurobenzaldehyde (4.2 g) in toluene (33 mL). Trifluoroacetic acid (3.25 g) was then added. The reaction mixture was heated to reflux and maintained until complete conversion of the starting material, after which the mass was cooled to 30 C. Water (9 mL) was added and the pH was adjusted to 7-7.5 using 5% aqueous sodium bicarbonate solution. The aqueous layer was extracted with ethyl acetate (2 x 15 mL), washed with saturated aqueous sodium chloride solution, and distilled under reduced pressure to obtain a residue which was heated with isopropyl alcohol (6 mL) and n-heptane (25 mL) to 60 C and cooled to give (4R,12aS)-N- (2,4-difluorobenzyl)-7-methyloxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro- 2H-pyrido [l ',2':4,5]pyrazino[2,l-b][l,3]oxazine-9-carboximide (formula la, 600 mg).

Reference： [1]Patent: WO2016/125192,2016,A2 .Location in patent: Page/Page column 33

3
[ 5754-35-8 ]
[ 119072-55-8 ]
[ 1550-35-2 ]
[ 637-44-5 ]
C₂₆H₂₈F₂N₂O₄ [ No CAS ]

Reference： [1]ACS Combinatorial Science,2017,vol. 19,p. 600 - 608

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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[ 1550-35-2 ]

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Response
Code	Phrase
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P304	IF INHALED:
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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.
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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.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
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H261	In contact with water releases flammable gas
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H301	Toxic if swallowed
H302	Harmful if swallowed
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
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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

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[ CAS No. 1550-35-2 ] {[proInfo.proName]}

Quality Control of [ 1550-35-2 ]

Related Doc. of [ 1550-35-2 ]

Product Details of [ 1550-35-2 ]

Calculated chemistry of [ 1550-35-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1550-35-2 ]

Application In Synthesis of [ 1550-35-2 ]

[ 1550-35-2 ] Synthesis Path-Upstream 1~1

[ 1550-35-2 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 1550-35-2 ]

Fluorinated Building Blocks

Aryls

Aldehydes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 1550-35-2 ]