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[ CAS No. 22276-95-5 ] {[proInfo.proName]}

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Chemical Structure| 22276-95-5
Chemical Structure| 22276-95-5
Structure of 22276-95-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 22276-95-5 ]

CAS No. :22276-95-5 MDL No. :MFCD09702029
Formula : C6H3BrClN3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OXLMTRZWMHIZBY-UHFFFAOYSA-N
M.W : 232.47 Pubchem ID :5380710
Synonyms :

Calculated chemistry of [ 22276-95-5 ]      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 : 46.6
TPSA : 41.57 ?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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.104 mg/ml ; 0.000448 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.343 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.01
Solubility : 0.0225 mg/ml ; 0.0000968 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 22276-95-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 22276-95-5 ]

* 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 [ 22276-95-5 ]

[ 22276-95-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 22276-95-5 ]
  • [ 21193-80-6 ]
  • 2
  • [ 22276-95-5 ]
  • [ 163226-45-7 ]
  • C34H29BrClN3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 0.5h; To a mixture of compound 1 (144 mg, 0.34 mmol), compound 4 (102 mg, 0.44 mmol) and Ph3P (134 mg, 0.51 mmol) in THF (20 mL) was added DIAD (0.10 mL, 0.51 mmol) at 0 0C. After stirring 30 min at rt, the mixture was evaporated and purified by column chromatography on a silica gel. The appropriate fraction was collected and evaporated. The residue was treated with saturated methanolic ammonia and heated to 80 C for 16h. After cooling, the mixture was purified by column chromatography on a silica gel to give 8 (197 mg, 93 %) as a white solid, mp : 112 - 114 0C; [alpha]26D -39.47 (c 0.15, MeOH); 1H NMR (500 MHz, CDCl3) delta 8.34 (s, IH), 7.4 - 7.5 (m, 6H), 7.2 - 7.35 (m, 9H), 6.75 (s, IH), 5.99 (s, IH), 5.85 (s, IH), 5.61 (br s, 2H), 5.17 (d, J= 5.5 Hz, IH), 4.54 (d, J= 6.0 Hz, IH), 4.03 (d, J = 15.0 Hz, IH), 3.85 (d, J = 15.5 Hz, IH), 1.43 (s, 3H), 1.30 (s, 3H); 13C NMR (125 MHz, CDCl3) 156.75, 153.01, 149.57, 149.51, 143.81, 128.58, 127.98, 127.26, 122.75, 121.14, 112.56, 103.10, 87.36, 86.71, 84.99, 83.97, 64.51, 61.55, 27.55, 26.13. UV (MeOH) lambdamax <n="65"/>284.0 nm; Anal. Calcd. for (C34H31BrN4O3) C 65.49, H 5.01, N 8.99 Found C 65.54, H 4.91,N 8.72.
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