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[ CAS No. 173089-24-2 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 173089-24-2
Chemical Structure| 173089-24-2
Chemical Structure| 173089-24-2
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Quality Control of [ 173089-24-2 ]

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Product Details of [ 173089-24-2 ]

CAS No. :173089-24-2 MDL No. :MFCD12913872
Formula : C7H8BrNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :QSASMAYDRANGTN-UHFFFAOYSA-N
M.W : 250.11 Pubchem ID :21840919
Synonyms :

Calculated chemistry of [ 173089-24-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.04
TPSA : 67.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.437 mg/ml ; 0.00175 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.179 mg/ml ; 0.000714 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.229 mg/ml ; 0.000916 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.77

Safety of [ 173089-24-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3265
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:
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Technical Information

• Acid-Catalyzed α -Halogenation of Ketones • Acyl Group Substitution • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols Convert Acyl Chlorides into Esters • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alcoholysis of Anhydrides • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • Amines Convert Esters into Amides • An Alkane are Prepared from an Haloalkane • Bouveault-Blanc Reduction • Catalytic Hydrogenation • 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 • Convert Haloalkanes into Alcohols by SN2 • Decarboxylation of 3-Ketoacids Yields Ketones • Deprotection of Cbz-Amino Acids • Ester Cleavage • Ester Hydrolysis • Friedel-Crafts Alkylation of Benzene with Haloalkanes • General Reactivity • Grignard Reaction • Grignard Reagents Transform Esters into Alcohols • Halogenation of Alkenes • Hantzsch Pyridine Synthesis • Hiyama Cross-Coupling Reaction • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Methylation of Ammonia • Methylation of Ammonia • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Dihalides • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • Transesterification • Williamson Ether Syntheses
Historical Records

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