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[ CAS No. 201227-39-6 ] {[proInfo.proName]}

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Chemical Structure| 201227-39-6
Chemical Structure| 201227-39-6
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Product Details of [ 201227-39-6 ]

CAS No. :201227-39-6 MDL No. :MFCD07371567
Formula : C8H4BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :QIULWQLXNFSZJG-UHFFFAOYSA-N
M.W : 222.04 Pubchem ID :24728911
Synonyms :

Calculated chemistry of [ 201227-39-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
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 : 48.51
TPSA : 52.47 ?2

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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.23
Log Po/w (SILICOS-IT) : 2.64
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) : -3.22
Solubility : 0.134 mg/ml ; 0.000602 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.203 mg/ml ; 0.000912 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0309 mg/ml ; 0.000139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 201227-39-6 ]

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 [ 201227-39-6 ]

* 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 [ 201227-39-6 ]

[ 201227-39-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2973-50-4 ]
  • [ 201227-39-6 ]
  • 2
  • [ 882855-95-0 ]
  • [ 201227-39-6 ]
YieldReaction ConditionsOperation in experiment
60% To a cooled solution of (2-amino-5-bromophenyl)acetonitrile (11 g, 52 mmol) in concentrated hydrochloric acid (110 mL) at -50 C., a solution of sodium nitrite (3.9 g, 57 mmol) in water (20 mL) was added slowly. After the addition, the mixture was stirred at -50 C. for 2 h. The mixture was neutralized with 33% ammonium hydroxide at 0 C. and extracted with ethyl acetate (3*100 mL). The combined organic layers were washed with saturated sodium chloride (100 mL), dried over anhydrous sodium sulfate and concentrated. The obtained crude product was purified by column chromatography (100-200 mesh silica gel) using 10% ethyl acetate in petroleum ether as eluent to afford 5-bromo-3-cyanoindazole (7 g, 60%) as a solid. 1HNMR (CDCl3) δ ppm 10.7 (br, 1H), 8.1 (s, 1H), 7.64 (d, 1H), 7.5 (d, 1H).
60% With hydrogenchloride; sodium nitrite; In water; at -50℃; for 2h; To a cooled solution of (2-amino-5-bromophenyl)acetonitrile (11 g, 52 mmol) in concentrated hydrochloric acid (110 mL) at -50 C, a solution of sodium nitrite (3.9 g, 57 mmol) in water (20 mL) was added slowly. After the addition, the mixture was stirred at-50 C for 2h. The mixture was neutralized with 33% ammonium hydroxide at 0 C and extracted with ethyl acetate (3x100 mL). The combined organic layers were washed with saturated sodium chloride (100 mL), dried over anhydrous sodium sulfate and concentrated. The obtained crude product was purified by column chromatography (100-200 mesh silica gel) using 10% ethyl acetate in petroleum ether as eluent to afford 5-bromo-3-cyanoindazole (7 g, 60%) as a solid. 1HNMR (CDCIs) ppm 10.7 (br, 1 H), 8.1 (s, 1 H), 7.64 (d, 1 H), 7.5 (d, 1 H).
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  • [ 610-66-2 ]
  • [ 201227-39-6 ]
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