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[ CAS No. 1074-86-8 ] {[proInfo.proName]}

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Chemical Structure| 1074-86-8
Chemical Structure| 1074-86-8
Structure of 1074-86-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1074-86-8 ]

CAS No. :1074-86-8 MDL No. :MFCD01632221
Formula : C9H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :JFDDFGLNZWNJTK-UHFFFAOYSA-N
M.W : 145.16 Pubchem ID :333703
Synonyms :
4-formyl Indole;NSC 337264
Chemical Name :1H-Indole-4-carbaldehyde

Calculated chemistry of [ 1074-86-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.69
TPSA : 32.86 ?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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.853 mg/ml ; 0.00588 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.26 mg/ml ; 0.0156 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.0897 mg/ml ; 0.000618 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.05

Safety of [ 1074-86-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1074-86-8 ]

* 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 [ 1074-86-8 ]

[ 1074-86-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1074-86-8 ]
  • [ 3468-18-6 ]
YieldReaction ConditionsOperation in experiment
88% With sodium borohydrid; methylamine; In methanol; water; Step C: To a solution of aldehyde product from Step B (2.0 g, 14 mmol) in methanol (100 mL), 40% methylamine in water (2.27 mL, 27.6 mmol) was added at room temperature over a period of 10 min. The mixture was stirred at room temperature under nitrogen overnight and then was cooled down to 0 C. Sodium borohydride (1.05 g, 27.6 mmol) was added. The reaction mixture was slowly warmed to room temperature for 2 h. Most of methanol was removed in vacuo, and the residue was diluted with water and extracted (3*) with ether. The combined organic layers were extracted with 2 N HCl (100 mL). The HCl layer was made basic (pH~11) with 2 N NaOH and extracted (3*) with methylene chloride. The combined organic layers were washed with brine, dried over Na2SO4, and concentrated in vacuo to give crude 4-(aminomethyl)-indole as a white powder (1.95 g, 88%): 1H NMR (300 MHz, CDCl3) delta 8.29 (s, br, 1H), 7.31 (d, J=8.0 Hz, 1H), 7.22 (t, J=2.7 Hz, 1H), 7.16 (t, J=8.0, 7.3 Hz, 1H), 7.08 (d, J=7.3 Hz, 1H), 6.64 (t, J=2.0 Hz, 1H), 4.06 (s, 2H), 2.51 (s, 3H); CI MS m/z=160 [C10H12N2+H]+.
  • 2
  • [ 1074-86-8 ]
  • [ 935758-14-8 ]
  • [ 57508-48-2 ]
  • 2-amino-4-(1H-indol-4-yl)-5-oxo-7-(2,4,6-trimethyl-phenyl)-1,5,7,8-tetrahydro-4H-pyrano[4,3-b]pyridine-3-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With ammonium acetate; 1-butyl-3-methylimidazolium Tetrafluoroborate; at 100℃; for 1 - 2h; Example 109[0407] Preparation of 2-Amino-4-(lH-indol-4-yl)-5-oxo-7-(2,4,6-trimethyI-phenyl)- l,5,7,8-tetrahydro-4H-pyrano[4,3-b]pyridine-3-carboxylic acid ethyl ester. <n="150"/>[0408] Synthesis of 2-Amino-4-(lH-indol-4-yl)-5-oxo-7-(2,4,6-trimethyl-phenyI)- l,5,7,8-tetrahydro-4H-pyrano[4,3-b]pyridine-3-carboxylic acid ethyl ester (13oo): Ethyl amidinoacetate acetic acid salt is added to a 25-mL flask followed by lactone (1 equiv) and indole-4-carboxaldehyde (1 equiv). l-Butyl-3-methylimidazolium tetrafluoroborate (approx 2-3 drops/mmol of substrate) is added and the reaction mixture stirred at 100 0C for 1-2 hours. After completion (determined by LCMS), the reaction slurry is diluted with EtOAc and saturated NaHCO3. The organic layer is collected and the aqueous layer further extracted with 3 x EtOAc. The product is purified in 25-80% EtOAc in hexanes. MS (ES) M+H expect 472.2, found 472.2.
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