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[ CAS No. 1240113-42-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1240113-42-1
Chemical Structure| 1240113-42-1
Chemical Structure| 1240113-42-1
Structure of 1240113-42-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1240113-42-1 ]

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Product Details of [ 1240113-42-1 ]

CAS No. :1240113-42-1 MDL No. :MFCD20687921
Formula : C9H5FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :MNWGXZUQFYDSGV-UHFFFAOYSA-N
M.W : 160.15 Pubchem ID :68754026
Synonyms :

Calculated chemistry of [ 1240113-42-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
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 : 42.97
TPSA : 39.58 Ų

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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.435 mg/ml ; 0.00272 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.761 mg/ml ; 0.00475 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0369 mg/ml ; 0.000231 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 1240113-42-1 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1240113-42-1 ]

* 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 [ 1240113-42-1 ]

[ 1240113-42-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 557-21-1 ]
  • [ 1240113-40-9 ]
  • [ 1240113-42-1 ]
YieldReaction ConditionsOperation in experiment
93% tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 90℃; for 12h;Inert atmosphere; Preparation 133: 4-Fluoro-lH-indole-5-carbonitrile; [1187] 4-Fluoro-5-iodo-lH-indole (1.88g, 7.2mmol) obtained in Preparation 132 and zinc cyanide (0.5 Ig, 4.32mmol) were dissolved in 25mL of N,N-dimethylformamide. Tetrakis(triphenylphosphine)palladium (0.5g, 0.432mmol) was added, and the reaction vessel was filled with nitrogen. The mixture was stirred under reflux for 12 h at 9O0C. After completion of the reaction, ethyl acetate and water were added. The organic layer was separated, dried over anhydrous magnesium sulfate, filtered, and purified by column chromatography to give 1.07g (6.68mmol, Yield 93%) of the title compound.[1188] NMR: 1H-NMR(CDCl3) delta 8.67(1H, bs), 7.34-7.30(2H, m), 7.26(1H, d), 6.73(1H, m)[1189] Mass(EI): 161(M++1)
  • 2
  • [ 1240113-40-9 ]
  • copper(II) cyanide [ No CAS ]
  • [ 1240113-42-1 ]
YieldReaction ConditionsOperation in experiment
70% In 1-methyl-pyrrolidin-2-one; at 200℃; for 10h;Sealed tube; Inert atmosphere; <strong>[1240113-40-9]4-fluoro-5-iodo-1H-indole</strong> (7 g, 26.8 mmol), copper cyanide (3.84 g, 1.6 eq.) and 30 ml Nmethylpyrrolidonewere placed in a sealed pressure tube under argon atmosphere, heated to25 200C and kept at this temperature for 10 h. The mixture was suspended in 30 ml 25%ammonia solution, filtered through celite, washed 2x25 ml of 10% ammonia solution, 4x 25 mlH20, and the celite was thoroughly washed 5x25 ml CHCI3. The combined organic washingswere filtered through a bed of silica gel, evaporated on rotary evaporator and purified by flashchromatography using CHCI3 as eluent (3 g, 70% yield).30 LC-MS: m/z = 189.08; tR = 1.90 min
  • 3
  • [ 1240113-40-9 ]
  • copper(l) cyanide [ No CAS ]
  • [ 1240113-42-1 ]
YieldReaction ConditionsOperation in experiment
In 1-methyl-pyrrolidin-2-one; at 200℃; The 4-Fluoro-5-iodo-1H-indole (4, 26.8?mmol, 7?g) was dissolved in 30?mL of N-methylpyrrolidone and CuCN (42.88?mmol, 3.84?g, 1.6 eq) was added. The mixture was maintained at 200?C and the reaction progress was monitored by TLC. After complete conversion, the mixture was poured into 100?mL of H2O and vacuum filtered, and the precipitate was rinsed with several portions of 20% ammonia until disappearance of the blue color from the resulting liquid. The solid was washed with H2O and rinsed with a small amount of CH3CN, air dried and subjected to flash chromatography (SiO2). LCMS: MS [M+H+]: 161.1; tR?=?2.54?min. 1H NMR (400?MHz, DMSO-d6) delta 12.00 (s, 1H), 7.61 (t, J?=?2.8?Hz, 1H), 7.42 (d, J?=?3.3?Hz, 2H), 6.69 (dd, J?=?3.3, 1.9?Hz, 1H). 13C NMR (101?MHz, DMSO-d6) delta 157.85 (d, 1JCF?=?257?Hz), 141.62 (d, 3JCF?=?13?Hz), 128.92, 124.17, 116.31 (d, 3JCF?=?7?Hz), 110.08 (d, 4JCF?=?3?Hz), 98.50, 88.46 (d, 3JCF?=?13?Hz).
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