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[ CAS No. 1516833-31-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1516833-31-0
Chemical Structure| 1516833-31-0
Chemical Structure| 1516833-31-0
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Product Details of [ 1516833-31-0 ]

CAS No. :1516833-31-0 MDL No. :MFCD28955209
Formula : C9H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :HJTPTRBRPJZZKW-UHFFFAOYSA-N
M.W : 175.19 Pubchem ID :83668497
Synonyms :

Calculated chemistry of [ 1516833-31-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.14
TPSA : 47.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.69 mg/ml ; 0.0154 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 9.17 mg/ml ; 0.0524 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.43
Solubility : 0.646 mg/ml ; 0.00369 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 1516833-31-0 ]

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:
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Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Additions of Organometallic Reagents • Acetal Formation • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Alcohol Syntheses from Aldehydes, Ketones and Organometallics • Aldehydes and Ketones Form Hemiacetals Reversibly • Aldehydes May Made by Terminal Alkynes Though Hydroboration-oxidation • Aldol Addition • Aldol Condensation • Alkenes React with Ozone to Produce Carbonyl Compounds • Alkylation of Aldehydes or Ketones • Amides Can Be Converted into Aldehydes • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Chichibabin Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Conjugated Enone Takes Part in 1,4-Additions • Convert Aldonic Acid into the Lower Aldose by Oxidative Decarboxylation • Convert Esters into Aldehydes Using a Milder Reducing Agent • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Cyanohydrins can be Convert to Carbonyl Compounds under Basic Conditions • Deoxygenation of the Carbonyl Group • Deprotonation of a Carbonyl Compound at the α -Carbon • DIBAL Attack Nitriles to Give Ketones • Dithioacetal Formation • Enamine Formation • Enamines Can Be Used to Prepare Alkylated Aldehydes • Enol-Keto Equilibration • Exclusive 1,4-Addition of a Lithium Organocuprate • Fischer Indole Synthesis • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Hantzsch Pyridine Synthesis • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Henry Nitroaldol Reaction • HIO4 Oxidatively Degrades Vicinal Diols to Give Carbonyl Derivatives • Horner-Wadsworth-Emmons Reaction • Hydration of the Carbonyl Group • Hydride Reductions • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydroboration of a Terminal Alkyne • Hydrogenation by Palladium on Carbon Gives the Saturated Carbonyl Compound • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Julia-Kocienski Olefination • Knoevenagel Condensation • Leuckart-Wallach Reaction • Lithium Organocuprate may Add to the α ,β -Unsaturated Carbonyl Function in 1,4-Fashion • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Oxidation of Alcohols to Carbonyl Compounds • Oxidation of Aldehydes Furnishes Carboxylic Acids • Passerini Reaction • Paternò-Büchi Reaction • Periodic Acid Degradation of Sugars • Petasis Reaction • Phenylhydrazone and Phenylosazone Formation • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Pyridines React with Grignard or Organolithium Reagents • Pyrroles, Furans, and Thiophenes are Prepared from γ-Dicarbonyl Compounds • Reactions of Aldehydes and Ketones • Reactions of Amines • Reduction of an Ester to an Aldehyde • Reductive Amination • Reformatsky Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Selective Eduction of Acyl Chlorides to Produce Aldehydes • Stetter Reaction • Stobbe Condensation • Strecker Synthesis • Synthesis of 2-Amino Nitriles • Tebbe Olefination • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • The Wittig Reaction • Thiazolium Salt Catalysis in Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Ugi Reaction • Use 1,3-dithiane to Prepare of α-Hydroxyketones • Wittig Reaction • Wolff-Kishner Reduction
Historical Records

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[ 1516833-31-0 ]

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