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[ CAS No. 92539-13-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 92539-13-4
Chemical Structure| 92539-13-4
Chemical Structure| 92539-13-4
Structure of 92539-13-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 92539-13-4 ]

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Product Details of [ 92539-13-4 ]

CAS No. :92539-13-4 MDL No. :MFCD10033711
Formula : C12H17BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :DDPNUBVUABSUEG-UHFFFAOYSA-N
M.W : 269.18 Pubchem ID :23312456
Synonyms :

Calculated chemistry of [ 92539-13-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.55
TPSA : 29.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 2.42
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.288 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 1.34 mg/ml ; 0.00497 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0437 mg/ml ; 0.000162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.48

Safety of [ 92539-13-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 92539-13-4 ]

* 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 [ 92539-13-4 ]
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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 • Acid-Catalyzed α -Halogenation of Ketones • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • 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 • An Alkane are Prepared from an Haloalkane • Azide Reduction by LiAlH4 • Azide Reduction by LiAlH4 • Basicity of Amines • Benzylic Halogenation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Chichibabin Reaction • Convert Haloalkanes into Alcohols by SN2 • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • Electrophilic Chloromethylation of Polystyrene • Enamine Formation • 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 • General Reactivity • Grignard Reaction • Halogenation of Alkenes • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hiyama Cross-Coupling Reaction • Hofmann Elimination • Hofmann Rearrangement • Hydride Reductions • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • Mannich Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitrosation of Amines • Peptide Bond Formation with DCC • Petasis Reaction • Preparation of Amines • Preparation of LDA • 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 • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Specialized Acylation Reagents-Vilsmeier Reagent • Stille Coupling • Strecker Synthesis • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Synthesis of 2-Amino Nitriles • Ugi Reaction • Williamson Ether Syntheses
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