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[ CAS No. 89892-22-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 89892-22-8
Chemical Structure| 89892-22-8
Chemical Structure| 89892-22-8
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Product Details of [ 89892-22-8 ]

CAS No. :89892-22-8 MDL No. :MFCD07778500
Formula : C8H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :KMVULHBAEVRKCP-UHFFFAOYSA-N
M.W : 209.04 Pubchem ID :11195146
Synonyms :

Calculated chemistry of [ 89892-22-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.24
TPSA : 25.78 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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.238 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 2.29 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0136 mg/ml ; 0.0000652 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 89892-22-8 ]

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

Application In Synthesis of [ 89892-22-8 ]

* 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.

  • Upstream synthesis route of [ 89892-22-8 ]
  • Downstream synthetic route of [ 89892-22-8 ]

[ 89892-22-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 253-82-7 ]
  • [ 89892-22-8 ]
YieldReaction ConditionsOperation in experiment
32%
Stage #1: at 20℃; for 16 h;
Stage #2: at 0℃; for 1 h;
Example 10; 214 215 216Part A:To a solution of compound 214 (1.04 g, 7.99 mmol) in concentrated sulfuric acid at room temperature was added N-bromosuccinimide (2.13 g, 11.9 mmol). The reaction mixture was stirred at room temperature for 16 hours at which time thin layer chromatography (5percent MeOH / DCM) indicated the reaction was complete. The reaction mixture was poured onto crushed ice (~50 ml_) and the pH adjusted to 7 using ammonium hydroxide. The resulting slurry was stirred for 1 hour at O0C, after which it was filtered and washed with ice-cold water (3x30 ml_). Purification by column chromatography (SiO2, 5percent MeOH / DCM) afforded compound 215 as a beige solid 0.53 g (32percent). 1H NMR (400 MHz, DMSO-d6) δ 9.57 (s, 1 H), 9.32 (s, 1 H), 8.46 (d, 1 H), 8.14 (dd, 1 H), 7.96 (d, 1 H).
Reference: [1] Patent: WO2008/82487, 2008, A2, . Location in patent: Page/Page column 106
[2] Synthesis, 2002, # 1, p. 83 - 86
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