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[ CAS No. 859518-35-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 859518-35-7
Chemical Structure| 859518-35-7
Chemical Structure| 859518-35-7
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Quality Control of [ 859518-35-7 ]

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Product Details of [ 859518-35-7 ]

CAS No. :859518-35-7 MDL No. :MFCD09991479
Formula : C10H17N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CBFXRUGJRMBDFG-UHFFFAOYSA-N
M.W : 211.26 Pubchem ID :53487922
Synonyms :

Calculated chemistry of [ 859518-35-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.06
TPSA : 65.36 Ų

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) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 0.28
Log Po/w (WLOGP) : -0.04
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 0.14
Consensus Log Po/w : 0.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.13
Solubility : 15.7 mg/ml ; 0.0744 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 12.9 mg/ml ; 0.061 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.14
Solubility : 15.3 mg/ml ; 0.0726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.92

Safety of [ 859518-35-7 ]

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

Application In Synthesis of [ 859518-35-7 ]

* 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 [ 859518-35-7 ]
  • Downstream synthetic route of [ 859518-35-7 ]

[ 859518-35-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 187589-36-2 ]
  • [ 24424-99-5 ]
  • [ 859518-35-7 ]
Reference: [1] Patent: WO2014/31600, 2014, A1, . Location in patent: Page/Page column 52
[2] Patent: US9850318, 2017, B2, . Location in patent: Page/Page column 38-39
  • 2
  • [ 187589-36-2 ]
  • [ 859518-35-7 ]
Reference: [1] Patent: US2014/57305, 2014, A1, . Location in patent: Page/Page column
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Technical Information

• Acyl Group Substitution • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Alcohols Convert Acyl Chlorides into Esters • Alcoholysis of Anhydrides • Amide Hydrolysis • Amide Hydrolysis • Amides Can Be Converted into Aldehydes • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • Amines Convert Acyl Chlorides into Amides • Amines Convert Esters into Amides • Blaise Reaction • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complex Metal Hydride Reductions • Convert Esters into Aldehydes Using a Milder Reducing Agent • Cyanohydrins can be Convert to Carbonyl Compounds under Basic Conditions • Decarboxylation of 3-Ketoacids Yields Ketones • Deprotection of Cbz-Amino Acids • DIBAL Attack Nitriles to Give Ketones • Ester Cleavage • Ester Hydrolysis • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Grignard Reagents Transform Esters into Alcohols • Hantzsch Pyridine Synthesis • Hofmann Rearrangement • Hydride Reductions • Ketone Synthesis from Nitriles • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Lawesson's Reagent • Nitriles Hydrolyze to Carboxylic Acids • Preparation of Aldehydes and Ketones • Preparation of Amines • Reactions of Amines • Reactions with Organometallic Reagents • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • Ritter Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • Thorpe-Ziegler Reaction • Transesterification
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