[ CAS No. 4934-99-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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2D 3D

Structure of 4934-99-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4934-99-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4934-99-0 ]

SDS Specification

Alternatived Products of [ 4934-99-0 ]

Product Details of [ 4934-99-0 ]

CAS No. :	4934-99-0	MDL No. :	MFCD00512755
Formula :	C₆H₁₀O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	130.14	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 4934-99-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.29
TPSA :	46.53 ?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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	42.8 mg/ml ; 0.329 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	43.4 mg/ml ; 0.334 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.01
Solubility :	133.0 mg/ml ; 1.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Safety of [ 4934-99-0 ]

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 [ 4934-99-0 ]

* 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 [ 4934-99-0 ]
Downstream synthetic route of [ 4934-99-0 ]

[ 4934-99-0 ] Synthesis Path-Upstream 1~2

1
[ 4934-99-0 ]
[ 84182-59-2 ]

Reference： [1] Collection of Czechoslovak Chemical Communications, 1982, vol. 47, # 9, p. 2440 - 2447

2
[ 4934-99-0 ]
[ 194788-10-8 ]

Yield	Reaction Conditions	Operation in experiment
81%	With lithium hydroxide monohydrate In tetrahydrofuran; water at 20℃;	Methyl cis-3-hydroxycyclobutylcarboxylate prepared in Example 1 (273.3 g, 2.1 mol, 1 eq.) was dissolvedIn H2O/THF (1L/1.5L),Lithium hydroxide monohydrate (218.2 g, 5.2 mol, 2.5 eq.) was then added.Stir overnight at room temperatureWhen the reaction is complete, remove THF.Adjust pH = 4 ~ 5,Then the mixture was extracted with a 4:1 volume ratio of chloroform/isopropanol.Combine the organic phase,Dry and concentrate to get crude product.The crude product was beaten with ethyl acetate/n-heptane,An off-white solid (197.4 g, 1.7 mol) was obtained,For the final product,Yield 81percent,97percent purity

Reference： [1] Patent: CN107903161, 2018, A, . Location in patent: Paragraph 0033; 0034

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Isomers

Technical Information

? Acyl Group Substitution ? Appel Reaction ? Arndt-Eistert Homologation ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chugaev Reaction ? Complex Metal Hydride Reductions ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Ester Cleavage ? 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-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Swern Oxidation ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 4934-99-0 ]

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[ CAS No. 4934-99-0 ] {[proInfo.proName]}

Quality Control of [ 4934-99-0 ]

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Product Details of [ 4934-99-0 ]