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[ CAS No. 27018-76-4 ] {[proInfo.proName]}

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Chemical Structure| 27018-76-4
Chemical Structure| 27018-76-4
Structure of 27018-76-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27018-76-4 ]

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Product Details of [ 27018-76-4 ]

CAS No. :27018-76-4 MDL No. :MFCD00057094
Formula : C16H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LVYDDRHDOKXFMW-UHFFFAOYSA-N
M.W : 251.28 Pubchem ID :33671
Synonyms :

Calculated chemistry of [ 27018-76-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.06
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.65
TPSA : 42.23 ?2

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) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 3.59
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.92

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.05
Solubility : 0.0226 mg/ml ; 0.00009 mol/l
Class : Moderately soluble
Log S (Ali) : -4.16
Solubility : 0.0172 mg/ml ; 0.0000686 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.76
Solubility : 0.00439 mg/ml ; 0.0000175 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 27018-76-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 27018-76-4 ]

* 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 [ 27018-76-4 ]

[ 27018-76-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 1217-89-6 ]
  • [ 105-39-5 ]
  • [ 121195-60-6 ]
  • [ 27018-76-4 ]
  • 2
  • [ 10511-51-0 ]
  • [ 27018-76-4 ]
  • 3
  • [ 141943-02-4 ]
  • [ 27018-76-4 ]
  • 4
  • [ 109-01-3 ]
  • [ 27018-76-4 ]
  • (1-benzyl-1<i>H</i>-indol-3-yl)-(4-methyl-piperazin-1-yl)-methanone [ No CAS ]
  • 5
  • [ 27578-60-5 ]
  • [ 27018-76-4 ]
  • 1-benzyl-1<i>H</i>-indole-3-carboxylic acid (2-piperidin-1-yl-ethyl)-amide [ No CAS ]
  • 6
  • [ 934-98-5 ]
  • [ 27018-76-4 ]
  • 1-benzyl-1<i>H</i>-indole-3-carboxylic acid [2-(4-methyl-piperazin-1-yl)-ethyl]-amide [ No CAS ]
  • 7
  • [ 2759-28-6 ]
  • [ 27018-76-4 ]
  • N-(1-benzyl-3-indolecarbonyl)-4-benzylpiperazine [ No CAS ]
  • 8
  • [ 27018-76-4 ]
  • [ 4553-21-3 ]
  • 1-benzyl-1<i>H</i>-indole-3-carboxylic acid [2-(4-benzyl-piperazin-1-yl)-ethyl]-amide [ No CAS ]
  • 9
  • [ 27018-76-4 ]
  • [ 108-00-9 ]
  • N-(1-benzyl-3-indolecarbonyl)-2-dimethylaminoethylamine [ No CAS ]
  • 10
  • [ 27018-76-4 ]
  • [ 313350-41-3 ]
YieldReaction ConditionsOperation in experiment
99% With oxalyl dichloride; In dichloromethane; at 20℃; for 3h; Oxalyl chloride (5.1 mL, 58.5mmol) was added under nitrogen to a solution of l-benzylindole-3-carboxylic acid (3.00 g, 11.9 mmol) in 200 mL of methylene chloride at room temperature. After the addition the reaction was allowed to stir at room temperature for 3 h. The solvent and excess oxalyl chloride were removed under reduced pressure. To remove any residual oxalyl chloride the residue was taken up in benzene and then concentrated under reduced pressure to give l-benzl-lH-indole-3-carbiB.ipllhl6MSpBlig;,''9PAf U 'a^white solid that was used in the next step without additional purification.
With oxalyl dichloride; In dichloromethane; at 20℃; for 2.66667h; [0138] Example 10: Synthesis of 1-BENZYL-N-[3 -BROMO-4 -(LH-TETRAAZOL-5- YLMETHOXY)-1, 1 -BIPHENYL-4-YL] METHYL}-N-METHYL-LH-INDOLE-3-CARBOXAMIDE. [0139] STEP 1 : 1-BENZYL-LH-INDOLE-3-CARBONYLCHLORIDE. OXALYLCHLORIDE (7. 1 mL, 81. 4 mmol) was added under nitrogen dropwise over 10 minutes to a suspension of 1-BENZYL-LH- indole-3-carboxylic acid (4. 10G, 16.3 mmol) in 200 ML of methylene chloride at room temperature. When the oxalyl chloride was added there was an immediate evolution of gas and within 30 minutes all of the solid had dissolved. After the addition of the oxalyl chloride the reaction was stirred at room temperature for 2 h. The solvent and excess oxalyl chloride were removed under reduced pressure. The residue was taken up in benzene and then concentrated to dryness under reduced pressure to give L-BENZYL-LH-INDOLE-3-CARBONYL chloride, which was used in the following reaction without purification.
  • 12
  • [ 96-50-4 ]
  • [ 27018-76-4 ]
  • 1-benzyl-1H-indole-3-carboxylic acid thiazol-2-ylamide [ No CAS ]
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