[ CAS No. 693248-53-2 ] {[proInfo.proName]}

Name: 693248-53-2|3-Oxabicyclo[3.1.0]hexane-6-carboxylic acid|98%
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SKU: A246010
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Structure of 693248-53-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 693248-53-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 693248-53-2 ]

SDS Specification

Alternatived Products of [ 693248-53-2 ]

Product Details of [ 693248-53-2 ]

CAS No. :	693248-53-2	MDL No. :	MFCD13193581
Formula :	C₆H₈O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JVRUZPDYVLRYQT-UHFFFAOYSA-N
M.W :	128.13	Pubchem ID :	12204422
Synonyms :

Calculated chemistry of [ 693248-53-2 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.58
TPSA :	46.53 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.38
Consensus Log Po/w :	0.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	55.9 mg/ml ; 0.436 mol/l
Class :	Very soluble
Log S (Ali) :	-0.19
Solubility :	83.5 mg/ml ; 0.652 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.36
Solubility :	291.0 mg/ml ; 2.27 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Safety of [ 693248-53-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 693248-53-2 ]

* 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.

Downstream synthetic route of [ 693248-53-2 ]

[ 693248-53-2 ] Synthesis Path-Downstream 1~5

1
(S)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)-5-(piperidin-3-yl)benzofuran-3-carboxamide [ No CAS ]
[ 693248-53-2 ]
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-(3-oxabicyclo[3.1.0]hex-6-ylcarbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine; In ethyl acetate; N,N-dimethyl-formamide; at 25.0℃; for 16.0h;	General procedure: These examples were synthesized using library format. To individual acid (0.07 8 mmol) in DMF (1 ml) was added DIEA (0.027 ml) then 0.266 ml T3P solution (50% in EtOAc). The solution was then treated with a 0.025 ml solution of amine (24 mg, from a solution of 576 mg amine 4 in 0.6 ml DMF). The solution was stirred at room temp for 16 h. The reaction was filtered into a 96 well plate and submitted to high throughput purification.Purification method for amides:Column: Waters Sunfire C18, 5u, 19x100 mm50m1/min8 minute run timeMobile phase A = Water + .1% Formic AcidMobile phase B = MeCN + .1% Formic AcidGradient from 10 to 75% MeCN.

Reference： [1]Patent: WO2014/205592,2014,A1 .Location in patent: Page/Page column 81

2
[ 335255-67-9 ]
[ 693248-53-2 ]
C₂₃H₂₅FN₂O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20.0℃;	General procedure: A solution of tert-butyl (2-amino-4-(4-fluorophenyl)phenyl)carbamate (12.1 g, 40.1 mmol,0.9 eq.), tetrahydro-2H-pyran-4-carboxylic acid (6.0 g, 46.1 mmol, 1.0 eq.), HATU (21.0g, 55.3 mmol, 1.2 eq.) and Huenigs base (16.1 mL, 92.3 mmol, 2.0 eq.) in DMF (60 mL) was stirred at room temperature. After completion, the reaction mixture was diluted with water. The solid was isolated by filtration and washed with pentane to afford tert-butyl (2-(tetrahydro-2H-pyran-4-carboxamido)-4-(thiophen-2-yl)phenyl)carbamate (15.1 g, 79 %yield).

Reference： [1]Bioorganic and Medicinal Chemistry,2016,vol. 24,p. 4008 - 4015

3
[ 6638-79-5 ]
[ 693248-53-2 ]
N-methoxy-N-methyl-3-oxabicyclo[3.1.0]hexane-6-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
45%	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 25.0℃; for 12.0h;	A mixture of 3-oxabicyclo[3.1.0]hexane-6-carboxylicacid (trans, 300 mg, 2.34 mmol), Nu,Omicron- dimethylhydroxylamine hydrochloride (297 mg, 3.04 mmol), l-[bis(dimethylamino)methylene]-lH- l,2,3-triazolo[4,5-b]pyridinium 3-oxide hexafluorophosphate (1157 mg, 3.04 mmol) and N,N- diisopropylethylamine (756 mg, 5.85 mmol) in N,N-dimethylformamide (15 mL) was stirred at 25 C for 12 h. The reaction mixture was diluted with water (30 mL) and extracted with ethyl acetate (3 x 15 mL). The combined organic layers were washed with water (2 x 10 mL), brine (20 mL) and concentrated under reduced pressure. The residue was purified by column chromatography (silica gel, 100-200 mesh, 0 to 30% ethyl acetate in petroleum ether) to give N-methoxy-N-methyl-3- oxabicyclo[3.1.0]hexane-6-carboxamide (180 mg, 45%) as a colorless oil. NMR (400 MHz, CDCl3) delta 3.95 - 3.93 (m, 2H), 3.80 - 3.78 (m, 2H), 3.73 (s, 3H), 3.20 (s, 3H), 2.17 - 2.09 (m, 3H).

Reference： [1]Patent: WO2019/12063,2019,A1 .Location in patent: Page/Page column 103; 104

4
[ 693248-53-2 ]
3-oxabicyclo[3.1.0]hexan-6-yl-[rac-(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone [ No CAS ]

Reference： [1]Patent: WO2019/12063,2019,A1

5
[ 335599-07-0 ]
[ 693248-53-2 ]

Yield	Reaction Conditions	Operation in experiment
	With water; sodium hydroxide; In tetrahydrofuran; at 20℃;Cooling with ice;	<strong>[335599-07-0]3-oxabicyclo[3.1.0]hexane-6-carboxylic acid ethyl ester</strong>(4.26g, 27.3mmol) dissolved in 100mL tetrahydrofuran,An aqueous sodium hydroxide solution was added dropwise to it under ice water bath(50mL, 81.9mmol), react at room temperature overnight. Adjust the pH to 3 with dilute hydrochloric acid,After removing the organic solvent, freeze-dry. Wash the lyophilized mixture with methanol and filter with suction,After the filtrate was dried over anhydrous sodium sulfate, it was concentrated under reduced pressure and used directly in the next reaction.

Reference： [1]Patent: CN111196804,2020,A .Location in patent: Paragraph 0849; 0854-0856

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Prevention
Code	Phrase
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P222	Do not allow contact with air.
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P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
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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.
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Code	Phrase
P301	IF SWALLOWED:
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P306	IF ON CLOTHING:
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P310	Immediately call a POISON CENTER or doctor/physician.
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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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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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:
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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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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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
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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
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
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

[ CAS No. 693248-53-2 ] {[proInfo.proName]}

Quality Control of [ 693248-53-2 ]

Related Doc. of [ 693248-53-2 ]

Product Details of [ 693248-53-2 ]

Calculated chemistry of [ 693248-53-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 693248-53-2 ]

Application In Synthesis of [ 693248-53-2 ]

[ 693248-53-2 ] Synthesis Path-Downstream 1~5

Related Functional Groups of [ 693248-53-2 ]

Carboxylic Acids

Related Parent Nucleus of [ 693248-53-2 ]

Aliphatic Heterocycles

Other Aliphatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 693248-53-2 ]

Related Parent Nucleus of
[ 693248-53-2 ]