Home Cart 0 Sign in  
X

[ CAS No. 864866-92-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 864866-92-2
Chemical Structure| 864866-92-2
Chemical Structure| 864866-92-2
Structure of 864866-92-2 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 864866-92-2 ]

Related Doc. of [ 864866-92-2 ]

Alternatived Products of [ 864866-92-2 ]
Product Citations

Product Details of [ 864866-92-2 ]

CAS No. :864866-92-2 MDL No. :MFCD11858430
Formula : C10H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :XWALISSRSGMCSU-UHFFFAOYSA-N
M.W : 238.08 Pubchem ID :23158178
Synonyms :

Calculated chemistry of [ 864866-92-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.17
TPSA : 22.0 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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.65
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.126 mg/ml ; 0.000528 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 1.18 mg/ml ; 0.00494 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0223 mg/ml ; 0.0000938 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 864866-92-2 ]

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:
Recommend Products
Same Skeleton Products

Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Additions of Organometallic Reagents • Acetal Formation • Acid-Catalyzed α -Halogenation of Ketones • Acyl Group Substitution • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohol Syntheses from Aldehydes, Ketones and Organometallics • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • 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 • Alkyl Halide Occurrence • Alkylation of Aldehydes or Ketones • Alkylation of an Alkynyl Anion • Alkylation of Enolate Ions • Amide Hydrolysis • Amide Hydrolysis • Amides Can Be Converted into Aldehydes • Amines Convert Acyl Chlorides into Amides • An Alkane are Prepared from an Haloalkane • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Chan-Lam Coupling Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Clemmensen Reduction • Complex Metal Hydride Reductions • Conjugated Enone Takes Part in 1,4-Additions • Convert Haloalkanes into Alcohols by SN2 • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Cyanohydrins can be Convert to Carbonyl Compounds under Basic Conditions • Decarboxylation of 3-Ketoacids Yields Ketones • Decarboxylation of Substituted Propanedioic • Deoxygenation of the Carbonyl Group • Deprotonation of a Carbonyl Compound at the α -Carbon • Diorganocuprates Convert Acyl Chlorides into Ketones • Dithioacetal Formation • Enamines Can Be Used to Prepare Alkylated Aldehydes • Enol-Keto Equilibration • Enolate Ions Are Protonated to Form ketones • Exclusive 1,4-Addition of a Lithium Organocuprate • Fischer Indole Synthesis • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Furan Hydrolyzes to Dicarbonyl Compounds • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • General Reactivity • Grignard Reaction • Halogenation of Alkenes • 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 • Hiyama Cross-Coupling Reaction • Hofmann Rearrangement • 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 • 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 • Isomerization of β, γ -Unsaturated Carbonyl Compounds • Ketone Synthesis from Nitriles • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • Lithium Organocuprate may Add to the α ,β -Unsaturated Carbonyl Function in 1,4-Fashion • Mannich Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mercury Ions Catalyze Alkynes to Ketones • Methylation of Ammonia • Methylation of Ammonia • Michael Addition • Oxidation of Alcohols to Carbonyl Compounds • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Phenylhydrazone and Phenylosazone Formation • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Pyrroles, Furans, and Thiophenes are Prepared from γ-Dicarbonyl Compounds • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Dihalides • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reductive Amination • Reductive Amination • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stille Coupling • Stobbe Condensation • Strecker Synthesis • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Reaction of Alkynyl Anions with Carbonyl Derivatives • 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 • Williamson Ether Syntheses • Wittig Reaction • Wolff-Kishner Reduction
Historical Records

Related Functional Groups of
[ 864866-92-2 ]

Bromides

Chemical Structure| 190777-77-6

[ 190777-77-6 ]

5-Bromoisoquinolin-1(2H)-one

Similarity: 0.89

Chemical Structure| 872018-40-1

[ 872018-40-1 ]

6-Bromo-3-methylisoquinolin-1(2H)-one

Similarity: 0.88

Chemical Structure| 82827-09-6

[ 82827-09-6 ]

6-Bromoisoquinolin-1(2H)-one

Similarity: 0.86

Chemical Structure| 33930-63-1

[ 33930-63-1 ]

4-Bromo-2-methylisoquinolin-1(2H)-one

Similarity: 0.85

Chemical Structure| 18469-37-9

[ 18469-37-9 ]

4-Bromo-N,N-dimethylbenzamide

Similarity: 0.84

Amides

Chemical Structure| 190777-77-6

[ 190777-77-6 ]

5-Bromoisoquinolin-1(2H)-one

Similarity: 0.89

Chemical Structure| 872018-40-1

[ 872018-40-1 ]

6-Bromo-3-methylisoquinolin-1(2H)-one

Similarity: 0.88

Chemical Structure| 82827-09-6

[ 82827-09-6 ]

6-Bromoisoquinolin-1(2H)-one

Similarity: 0.86

Chemical Structure| 33930-63-1

[ 33930-63-1 ]

4-Bromo-2-methylisoquinolin-1(2H)-one

Similarity: 0.85

Chemical Structure| 18469-37-9

[ 18469-37-9 ]

4-Bromo-N,N-dimethylbenzamide

Similarity: 0.84

Related Parent Nucleus of
[ 864866-92-2 ]

Isoquinolines

Chemical Structure| 190777-77-6

[ 190777-77-6 ]

5-Bromoisoquinolin-1(2H)-one

Similarity: 0.89

Chemical Structure| 872018-40-1

[ 872018-40-1 ]

6-Bromo-3-methylisoquinolin-1(2H)-one

Similarity: 0.88

Chemical Structure| 82827-09-6

[ 82827-09-6 ]

6-Bromoisoquinolin-1(2H)-one

Similarity: 0.86

Chemical Structure| 33930-63-1

[ 33930-63-1 ]

4-Bromo-2-methylisoquinolin-1(2H)-one

Similarity: 0.85

Chemical Structure| 4594-71-2

[ 4594-71-2 ]

2-Methylisoquinolin-1(2H)-one

Similarity: 0.81

; ;