[ CAS No. 17994-25-1 ] {[proInfo.proName]}

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2D 3D

Structure of 17994-25-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17994-25-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 17994-25-1 ]

SDS Specification

Alternatived Products of [ 17994-25-1 ]

Product Details of [ 17994-25-1 ]

CAS No. :	17994-25-1	MDL No. :	MFCD00010797
Formula :	C₄H₆O₃	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GQXURJDNDYACGE-UHFFFAOYSA-N
M.W :	102.09	Pubchem ID :	2733160
Synonyms :

Calculated chemistry of [ 17994-25-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	22.2
TPSA :	57.53 ?2

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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.59
Log Po/w (XLOGP3) :	-0.52
Log Po/w (WLOGP) :	-0.47
Log Po/w (MLOGP) :	-0.79
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	-0.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.08
Solubility :	85.0 mg/ml ; 0.833 mol/l
Class :	Very soluble
Log S (Ali) :	-0.22
Solubility :	61.6 mg/ml ; 0.603 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.58
Solubility :	386.0 mg/ml ; 3.78 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 17994-25-1 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 17994-25-1 ]

* 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 [ 17994-25-1 ]

[ 17994-25-1 ] Synthesis Path-Downstream 1~4

1
[ 186581-53-3 ]
[ 17994-25-1 ]
[ 33689-29-1 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1956,vol. 599,p. 81,93

2
[ 67-56-1 ]
[ 17994-25-1 ]
[ 33689-29-1 ]

Reference： [1]Tetrahedron Letters,1984,vol. 25,p. 1269 - 1272
[2]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 619 - 622

3
[ 17994-25-1 ]
[ 33689-29-1 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; triethylamine; In methanol;	Preparation of Methyl 1-hydroxy-1-cyclopropanecarboxylate 1-Hydroxy-1-cyclopropanecarboxylic acid (587 mg, 5.75 mmol) was dissolved in methanol (20 mL) under nitrogen. Thionyl chloride (4 drops) were added and the reaction was stirred overnight at room temperature. Triethylamine was then added until the reaction was alkaline as judged by moistened pH paper. The solvent was then removed on the rotary evaporator.

Reference： [1]Patent: US5874430,1999,A

4
[ 33689-29-1 ]
[ 17994-25-1 ]

Yield	Reaction Conditions	Operation in experiment
85.2%	With lithium hydroxide; In tetrahydrofuran; water; at 30℃; for 12h;	Compound 2 (900.0g, 7.76mol, 1.0eq) was dissolved in 9L of tetrahydrofuran and water(5: 2) into the mixed solution, then add lithium hydroxide in batches(1862.4g, 77.6mol, 10eq). The reaction solution was heated to 30 C in an oil bath and reacted for 12 hours.After the reaction is complete, cool to room temperature and adjust the pH of the reaction to 5-6 with aqueous hydrochloric acid (2N).Extract three times with ethyl acetate (3 * 5L), combine the organic phases, dry over anhydrous magnesium sulfate, filter,The organic phase was concentrated to obtain the target compound 3 (673.2g, 6.6mol),White solid, yield 85.2%.

Reference： [1]Patent: CN110862311,2020,A .Location in patent: Paragraph 0034; 0040-0042; 0043; 0046-0047

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Isomers

Technical Information

? Appel Reaction ? Arndt-Eistert Homologation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Halogenation ? Heat of Combustion ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Preparation of Alcohols ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alcohols ? Reactions of Amines ? Reactions of Carboxylic Acids ? Reactions with Organometallic Reagents ? Ritter Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Ketenes ? Swern Oxidation ? Ugi Reaction

Historical Records

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[ 17994-25-1 ]

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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.
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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:
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P351	Rinse cautiously with water for several minutes.
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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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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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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H200	Unstable explosive
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H401	Toxic to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 17994-25-1 ] {[proInfo.proName]}

Quality Control of [ 17994-25-1 ]

Related Doc. of [ 17994-25-1 ]

Product Details of [ 17994-25-1 ]

Calculated chemistry of [ 17994-25-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 17994-25-1 ]

Application In Synthesis of [ 17994-25-1 ]

[ 17994-25-1 ] Synthesis Path-Downstream 1~4

Technical Information

Related Functional Groups of [ 17994-25-1 ]

Aliphatic Cyclic Hydrocarbons

Alcohols

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 17994-25-1 ]