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[ CAS No. 215927-36-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 215927-36-9
Chemical Structure| 215927-36-9
Chemical Structure| 215927-36-9
Structure of 215927-36-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 215927-36-9 ]

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Product Details of [ 215927-36-9 ]

CAS No. :215927-36-9 MDL No. :MFCD17677443
Formula : C6H3BrN2OS Boiling Point : -
Linear Structure Formula :- InChI Key :IJSCGMBLRLDHPZ-UHFFFAOYSA-N
M.W : 231.07 Pubchem ID :135741820
Synonyms :

Calculated chemistry of [ 215927-36-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.94
TPSA : 73.99 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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 3.51
Consensus Log Po/w : 1.91

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 : 0.245 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.284 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0999 mg/ml ; 0.000433 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.45

Safety of [ 215927-36-9 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:
Hazard Statements:H302 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 from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • Amide Hydrolysis • Amide Hydrolysis • Amides Can Be Converted into Aldehydes • Amines Convert Acyl Chlorides into Amides • An Alkane are Prepared from an Haloalkane • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Convert Haloalkanes into Alcohols by SN2 • 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 • Hiyama Cross-Coupling Reaction • Hofmann Rearrangement • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Methylation of Ammonia • Methylation of Ammonia • Preparation of Amines • Pyrroles, Furans, and Thiophenes are Prepared from γ-Dicarbonyl Compounds • 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 • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Williamson Ether Syntheses
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