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[ CAS No. 67927-44-0 ] {[proInfo.proName]}

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Chemical Structure| 67927-44-0
Chemical Structure| 67927-44-0
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Quality Control of [ 67927-44-0 ]

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Product Details of [ 67927-44-0 ]

CAS No. :67927-44-0 MDL No. :MFCD00694789
Formula : C8H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OASANCDKMGODJO-UHFFFAOYSA-N
M.W : 228.04 Pubchem ID :379590
Synonyms :

Calculated chemistry of [ 67927-44-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.44
TPSA : 35.14 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.192 mg/ml ; 0.000841 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.962 mg/ml ; 0.00422 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.13 mg/ml ; 0.000571 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 67927-44-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 67927-44-0 ]

* 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 [ 67927-44-0 ]

[ 67927-44-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 19932-85-5 ]
  • [ 77-78-1 ]
  • [ 67927-44-0 ]
  • 2
  • [ 19932-85-5 ]
  • [ 74-88-4 ]
  • [ 67927-44-0 ]
YieldReaction ConditionsOperation in experiment
79% With potassium carbonate; In acetone; at 20℃; for 4h; Example 3: Scheme B2; To a solution of B2.1 (1 equiv., 23 mmol, 5.0 g) in acetone (230 ml) were successively added potassium carbonate (1.5 equiv., 35 mmol, 5.0 g) and iodomethane (1.2 equiv., <n="37"/>28 mmol, 4.0 g); the mixture was stirred at room temperature for 4 h. The acetone solvent was partially concentrated under reduced pressure; this mixture was poured on a IN aqueous HCl solution, filtered and successively washed with water, isopropanol and isopropyl ether, affording a pink powder B2.2 (4.22 g, yield = 79%, purity (LC) = 99%).
With potassium carbonate; In acetone; at 80℃; for 3h; Step 1: 6-bromo-3-methyl-1, 3-benzoxazol-2(3H)-one A mixture of <strong>[19932-85-5]6-bromo-1,3-benzoxazol-2(3H)-one</strong> (Aldrich, catNo.697036: 0.32 g, 1.5 mmol), methyl iodide (0.28 mL, 4.5 mmol) and potassium carbonate (210 mg, 1.5 mmol) in acetone (3 mL) was heated to 80 C. and stirred for 3 h. The reaction mixture was cooled to room temperature then diluted with water and extracted with EtOAc. The combined extracts were dried over Na2SO4, filtered and concentrated. The residue was used in the next step without further purification. LC-MS calculated for C8H7BrNO2 (M+H)+: m/z=228.0. found 227.9.
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Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Chan-Lam Coupling Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • General Reactivity • Grignard Reaction • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Dihalides • 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 • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction
Historical Records

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