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[ CAS No. 10102-94-0 ] {[proInfo.proName]}

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Chemical Structure| 10102-94-0
Chemical Structure| 10102-94-0
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Product Details of [ 10102-94-0 ]

CAS No. :10102-94-0 MDL No. :MFCD03906373
Formula : C10H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :NZJJLQUTQOICBN-UHFFFAOYSA-N
M.W : 238.08 Pubchem ID :778451
Synonyms :

Calculated chemistry of [ 10102-94-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.29
TPSA : 22.0 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.182 mg/ml ; 0.000764 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 1.36 mg/ml ; 0.0057 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0529 mg/ml ; 0.000222 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 10102-94-0 ]

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

Application In Synthesis of [ 10102-94-0 ]

* 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.

  • Upstream synthesis route of [ 10102-94-0 ]
  • Downstream synthetic route of [ 10102-94-0 ]

[ 10102-94-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 10102-94-0 ]
  • [ 1066-54-2 ]
  • [ 2975-46-4 ]
YieldReaction ConditionsOperation in experiment
84%
Stage #1: With n-butyllithium In hexane
Stage #2: at 0℃; for 8 h;
General procedure: To the ice-cold solution of aldehyde in THF was added, the solution of alkylmagnesium halide or alkyllithium in THF (1.3 eq., at 0 °C). The reaction was stirred at 0 °C for 1 h, diluted with saturated aq. NH4Cl (10 mL) and ethyl acetate (10 mL). Aqueous layer was extracted with ethyl acetate (2×10 mL). The combined organic layers were washed with brine (10 mL), and dried over Na2SO4. Evaporation of the solvent and purification of the crude mixture by column chromatography (9:1, hexane: EtOAc) gave the corresponding bisindolylmethane derivatives (BIM) up to 92percent yields along with the by-product aldehyde.
Reference: [1] Tetrahedron, 2016, vol. 72, # 49, p. 8106 - 8116
  • 2
  • [ 10102-94-0 ]
  • [ 400071-95-6 ]
Reference: [1] European Journal of Medicinal Chemistry, 2001, vol. 36, # 6, p. 545 - 553
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