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[ CAS No. 31284-96-5 ] {[proInfo.proName]}

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Chemical Structure| 31284-96-5
Chemical Structure| 31284-96-5
Structure of 31284-96-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 31284-96-5 ]

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Product Details of [ 31284-96-5 ]

CAS No. :31284-96-5 MDL No. :MFCD09752841
Formula : C6H12KNO8S Boiling Point : No data available
Linear Structure Formula :- InChI Key :MFGZKIDFMGPIEM-BTVCFUMJSA-M
M.W : 297.32 Pubchem ID :71306939
Synonyms :

Calculated chemistry of [ 31284-96-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 7
Num. H-bond acceptors : 9.0
Num. H-bond donors : 5.0
Molar Refractivity : 47.29
TPSA : 175.6 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -11.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : -9.8
Log Po/w (XLOGP3) : -4.13
Log Po/w (WLOGP) : -3.24
Log Po/w (MLOGP) : -3.45
Log Po/w (SILICOS-IT) : -3.12
Consensus Log Po/w : -4.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.38
Solubility : 7140.0 mg/ml ; 24.0 mol/l
Class : Highly soluble
Log S (Ali) : 1.05
Solubility : 3310.0 mg/ml ; 11.1 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 2.47
Solubility : 86900.0 mg/ml ; 292.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.86

Safety of [ 31284-96-5 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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Technical Information

? Appel Reaction ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Fischer Indole Synthesis ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Heat of Combustion ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? Mannich Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stetter Reaction ? Stobbe Condensation ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
Historical Records

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