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[ CAS No. 16382-15-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16382-15-3
Chemical Structure| 16382-15-3
Structure of 16382-15-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16382-15-3 ]

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Product Details of [ 16382-15-3 ]

CAS No. :16382-15-3 MDL No. :MFCD00022703
Formula : C12H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KMVFKXFOPNKHEM-UHFFFAOYSA-N
M.W : 203.24 Pubchem ID :232919
Synonyms :

Calculated chemistry of [ 16382-15-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.35
TPSA : 42.09 ?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) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 3.19
Consensus Log Po/w : 2.63

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 : 0.123 mg/ml ; 0.000606 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0618 mg/ml ; 0.000304 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0142 mg/ml ; 0.0000697 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 16382-15-3 ]

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

Application In Synthesis of [ 16382-15-3 ]

* 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 [ 16382-15-3 ]

[ 16382-15-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 64-17-5 ]
  • [ 89314-29-4 ]
  • [ 16382-15-3 ]
  • 3
  • [ 89-87-2 ]
  • [ 95-92-1 ]
  • [ 16382-15-3 ]
  • 5
  • [ 16382-15-3 ]
  • [ 97-00-7 ]
  • 1-(2,4-Dinitro-phenyl)-5-methyl-1H-indole-2-carboxylic acid ethyl ester [ No CAS ]
  • 6
  • [ 16382-15-3 ]
  • [ 89-61-2 ]
  • 1-(4-Chloro-2-nitro-phenyl)-5-methyl-1H-indole-2-carboxylic acid ethyl ester [ No CAS ]
  • 7
  • [ 16382-15-3 ]
  • [ 93704-67-7 ]
YieldReaction ConditionsOperation in experiment
98% With N-Bromosuccinimide; In tetrahydrofuran; at 20℃; for 3.5h; To a solution of S-methyl-lH-indole^-carboxylic acid ethyl ester, 3A (10.17 g, 50.03 mmol) in THF (100 mL) in a room temperature water bath was slowly added NBS (8.91 g, 50.06 mmol). The resulting solution was allowed to stir at room temperature for 3.5 h before water (800 mL) was added. The resulting mixture was allowed to stir at room temperature for 20 min and then filtered. The solid was washed with water (2 x 100 mL), dried in vacuo to provide the crude product 3B as a tan powder (13.8 g, 98percent yield). 1H NMR (500 MHz, CDC13): delta 8.91 (s, IH), 7.44 (q, J= 0.95 Hz 0.63 Hz, IH), 7.28 (d, J= 8.51 Hz, IH), 7.21 7.19 (dd, J= 1.58 Hz 8.51 Hz, IH), 4.46 (q, J= 6.94 Hz 7.25 Hz, 2H), 2.47 (s, 3H), 1.45 (t, J= 7.25 Hz, 3H).
  • 9
  • [ 16382-15-3 ]
  • [ 122-04-3 ]
  • 5-Methyl-4-(4-nitro-benzoyl)-1H-indole-2-carboxylic acid ethyl ester [ No CAS ]
  • 5-Methyl-7-(4-nitro-benzoyl)-1H-indole-2-carboxylic acid ethyl ester [ No CAS ]
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