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[ CAS No. 6440-58-0 ] {[proInfo.proName]}

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Chemical Structure| 6440-58-0
Chemical Structure| 6440-58-0
Structure of 6440-58-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6440-58-0 ]

CAS No. :6440-58-0 MDL No. :MFCD00467199
Formula : C7H12N2O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WSDISUOETYTPRL-UHFFFAOYSA-N
M.W : 188.18 Pubchem ID :22947
Synonyms :

Calculated chemistry of [ 6440-58-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.42
TPSA : 81.08 ?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) : -7.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : -0.71
Log Po/w (WLOGP) : -1.83
Log Po/w (MLOGP) : -1.43
Log Po/w (SILICOS-IT) : -1.23
Consensus Log Po/w : -0.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.43
Solubility : 70.3 mg/ml ; 0.374 mol/l
Class : Very soluble
Log S (Ali) : -0.52
Solubility : 57.2 mg/ml ; 0.304 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.41
Solubility : 488.0 mg/ml ; 2.59 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 6440-58-0 ]

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

Application In Synthesis of [ 6440-58-0 ]

* 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.

  • Downstream synthetic route of [ 6440-58-0 ]

[ 6440-58-0 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
...g of: (i) branched or unbranched 1,2-alkanediols having 3 to 14 carbon atoms, (ii) benzoic acid (INCI: Benzoic Acid) and its esters and salts, (iii) 4-hydroxybenzoic acid and its esters (INCI: Parabens) and salts, (iv) 2,4-hexadienoic acid (INCI: Sorbic Acid) and its salts, (v) 2-phenoxyethanol (INCI: Phenoxyethanol) (vi) 3-iodo-2-propinyl-butylcarbamate (INCI: Iodopropynyl Butylcarbamate), (vii) 3-(4-chlorphenoxy)-1,2-propane-1,2-diol (INCI: Chlorphenesin), (ix) 1,3-bis-(hydroxymethyl)-5,5-dimethyl-2,4-imidazolidindione (INCI: DMDM hydantoin),
... of: (i) branched or unbranched 1,2-alkanediols having 3 to 14 carbon atoms, (ii) benzoic acid (INCI: Benzoic Acid) and its esters and salts, (iii) 4-hydroxybenzoic acid and its esters (INCI: Parabens) and salts, (iv) 2,4-hexadienoic acid (INCI: Sorbic Acid) and its salts, (v) 2-phenoxyethanol (INCI: Phenoxyethanol) (vi) 3-iodo-2-propinyl-butylcarbamate (INCI: Iodopropynyl Butylcarbamate), (vii) 3-(4-chlorphenoxy)-1,2-propane-1,2-diol (INCI: Chlorphenesin), (ix) 1,3-bis-(hydroxymethyl)-5,5-dimethyl-2,4-imidazolidindione (INCI: DMDM hydantoin),
... of: (i) branched or unbranched 1,2-alkanediols having 3 to 14 carbon atoms, (ii) benzoic acid (INCI: Benzoic Acid) and its esters and salts, (iii) 4-hydroxybenzoic acid and its esters (INCI: Parabens) and salts, (iv) 2,4-hexadienoic acid (INCI: Sorbic Acid) and its salts, (v) 2-phenoxyethanol (INCI: Phenoxyethanol) (vi) 3-iodo-2-propinyl-butylcarbamate (INCI: lodopropynyl Butylcarbamate), (vii) 3-(4-chlorphenoxy)-1,2-propane-1,2-diol (INCI: Chlorphenesin), (ix) 1,3-bis-(hydroxymethyl)-5,5-dimethyl-2,4-imidazolidindione (INCI: DMDM hydantoin),
... of: (i) branched or unbranched 1,2-alkanediols having 3 to 14 carbon atoms, (ii) benzoic acid (INCI: Benzoic Acid) and its esters and salts, (iii) 4-hydroxybenzoic acid and its esters (INCI: Parabens) and salts, (iv) 2,4-hexadienoic acid (INCI: Sorbic Acid) and its salts, (v) 2-phenoxyethanol (INCI: Phenoxyethanol), (vi) 3-iodo-2-propinyl-butylcarbamate (INCI: Iodopropynyl Butylcarbamate), (vii) 3-(4-chlorphenoxy)-1,2-propane-1,2-diol (INCI: Chlorphenesin), (xi) 1,3-bis-(hydroxymethyl)-5,5-dimethyl-2,4-imidazolidindione (INCI: DMDM hydantoin),

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Technical Information

? Acyl Group Substitution ? Appel Reaction ? Baeyer-Villiger Oxidation ? 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-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? 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 ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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