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[ CAS No. 60511-85-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 60511-85-5
Chemical Structure| 60511-85-5
Structure of 60511-85-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 60511-85-5 ]

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Product Details of [ 60511-85-5 ]

CAS No. :60511-85-5 MDL No. :MFCD07371389
Formula : C18H12N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 256.30 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 60511-85-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 85.17
TPSA : 31.58 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 4.85
Log Po/w (WLOGP) : 4.96
Log Po/w (MLOGP) : 3.63
Log Po/w (SILICOS-IT) : 5.12
Consensus Log Po/w : 4.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.22
Solubility : 0.00153 mg/ml ; 0.00000596 mol/l
Class : Moderately soluble
Log S (Ali) : -5.25
Solubility : 0.00145 mg/ml ; 0.00000566 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.52
Solubility : 0.00000767 mg/ml ; 0.0000000299 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 60511-85-5 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 60511-85-5 ]

* 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 [ 60511-85-5 ]

[ 60511-85-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 40899-99-8 ]
  • [ 3616-56-6 ]
  • [ 60511-85-5 ]
YieldReaction ConditionsOperation in experiment
62% With acetic acid; at 100℃; for 1h; General procedure: Dimethylaminoacetaldehyde diethyl acetal (5 mmol) was added to a solution of 7 (0.5 mmol) in AcOH (5mL) at room temperature, and the mixture was heated at 100 °C. After 1 h, the mixture was gradually cooled to room temperature. The mixture was diluted with AcOEt (100 mL), washed with saturated NaHCO3 solution and brine, and dried over MgSO4. The solvent was removed, and the residue was separated by silica gel column chromatography with hexane/AcOEt (5:1) to give 3, 4 and 8.
  • 2
  • [ 3616-56-6 ]
  • 3,3'-dichloro-1H,1'H-2,2'-biindole [ No CAS ]
  • [ 60511-85-5 ]
YieldReaction ConditionsOperation in experiment
60% With acetic acid; at 100℃; for 1h; General procedure: Dimethylaminoacetaldehyde diethyl acetal (5 mmol) was added to a solution of 7 (0.5 mmol) in AcOH (5mL) at room temperature, and the mixture was heated at 100 °C. After 1 h, the mixture was gradually cooled to room temperature. The mixture was diluted with AcOEt (100 mL), washed with saturated NaHCO3 solution and brine, and dried over MgSO4. The solvent was removed, and the residue was separated by silica gel column chromatography with hexane/AcOEt (5:1) to give 3, 4 and 8.
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