[ CAS No. 5872-08-2 ] {[proInfo.proName]}

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Structure of 5872-08-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5872-08-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 5872-08-2 ]

SDS Specification

Alternatived Products of [ 5872-08-2 ]

Product Details of [ 5872-08-2 ]

CAS No. :	5872-08-2	MDL No. :	MFCD00074827
Formula :	C₁₀H₁₆O₄S	Boiling Point :	-
Linear Structure Formula :	HO₃SCH₂C₇H₇(CH₃)₂O	InChI Key :	MIOPJNTWMNEORI-UHFFFAOYSA-N
M.W :	232.30	Pubchem ID :	18462
Synonyms :		Chemical Name :	(7,7-Dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonic acid

Calculated chemistry of [ 5872-08-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.17
TPSA :	79.82 ?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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	7.54 mg/ml ; 0.0325 mol/l
Class :	Very soluble
Log S (Ali) :	-1.79
Solubility :	3.79 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.37 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.69

Safety of [ 5872-08-2 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 5872-08-2 ]

* 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 [ 5872-08-2 ]

[ 5872-08-2 ] Synthesis Path-Downstream 1~1

1
[ 5872-08-2 ]
[ 19231-06-2 ]
C₁₄H₁₄IO₂⁽¹⁺⁾*C₁₀H₁₅O₄S^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		5.00 parts of the compound represented by the formula (I-2-a) and 25 parts of acetonitrile,After stirring at 23 C. for 30 minutes,2.49 parts of silver oxide was charged,After stirring at 23 C. for 1 hour,It was filtered.9.08 parts of the compound represented by the formula (I-2-c) was charged in the recovered filtrate,Followed by stirring at 23 C. for 12 hours.After filtering the obtained reaction mass,The collected filtrate was concentrated.To the collected residue,100 parts of chloroform and 35 parts of ion exchanged water were added and stirred at 23 C. for 30 minutes,The liquid was separated and the organic layer was taken out.Ion exchanged water (35 parts) was added to the recovered organic layer, and the mixture was stirred at 23 C. for 30 minutes,The liquid was separated and the organic layer was taken out.This washing operation was repeated 5 times.After concentrating the obtained organic layer,To the obtained residue,After adding 50 parts of tert-butyl methyl ether and stirring,By filtration, 11.69 parts of a salt represented by the formula (I-2-d) was obtained.

Reference： [1]Patent: JP6244891,2017,B2 .Location in patent: Paragraph 0218

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Isomers

Technical Information

? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Halogenation ? Heat of Combustion ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Oxidation States of Sulfur Compounds ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 5872-08-2 ]

Aliphatic Cyclic Hydrocarbons

[ 35963-20-3 ]

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Sulfonic Acids

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Ketones

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[ CAS No. 5872-08-2 ] {[proInfo.proName]}

Quality Control of [ 5872-08-2 ]

Related Doc. of [ 5872-08-2 ]

Product Details of [ 5872-08-2 ]

Calculated chemistry of [ 5872-08-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 5872-08-2 ]

Application In Synthesis of [ 5872-08-2 ]

[ 5872-08-2 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 5872-08-2 ]

Aliphatic Cyclic Hydrocarbons

Sulfonic Acids

Ketones

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 5872-08-2 ]