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[ CAS No. 1477-49-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1477-49-2
Chemical Structure| 1477-49-2
Structure of 1477-49-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1477-49-2 ]

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Product Details of [ 1477-49-2 ]

CAS No. :1477-49-2 MDL No. :MFCD00005625
Formula : C10H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DWLVFWDCSFTDOD-UHFFFAOYSA-N
M.W : 189.17 Pubchem ID :73863
Synonyms :
Chemical Name :3-Indoleglyoxylic Acid

Calculated chemistry of [ 1477-49-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.27
TPSA : 70.16 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.7
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.552 mg/ml ; 0.00292 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.205 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.61
Solubility : 0.466 mg/ml ; 0.00247 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 1477-49-2 ]

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

Application In Synthesis of [ 1477-49-2 ]

* 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 [ 1477-49-2 ]

[ 1477-49-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 67-56-1 ]
  • [ 1477-49-2 ]
  • [ 18372-22-0 ]
YieldReaction ConditionsOperation in experiment
69% Synthesis of 3-indole glyoxylic acid, methyl ester Commercially available 3-indole glyoxylic acid (9.55 g) was suspended in methylene chloride (300 mL), and cooled on ice. Thereafter, to the suspension was added oxalyl chloride (8.8 mL), followed by stirring at 20C for 20 hrs. The reaction fluid was cooled on ice, and after adding methanol (190 mL) thereto, the reaction fluid was stirred at 25C for 1 hour. To the reaction fluid were added water and methylene chloride, and thus deposited crystals were filtrated, followed by washing of the crystals with methylene chloride. The crystals were dried under a reduced pressure to obtain 3-indole glyoxylic acid, methyl ester (7.07 g, 69%).
  • 2
  • [ 1477-49-2 ]
  • [ 18107-18-1 ]
  • [ 18372-22-0 ]
  • 3
  • [ 18372-22-0 ]
  • [ 1477-49-2 ]
YieldReaction ConditionsOperation in experiment
16.1 (1H-indol-3-yl)-oxo-acetic acid A mixture of 610 mg of methyl indolyl-3-glyoxylate and 3.3 cm3 of 1N soda in 3.3 cm3 of water is heated for 1 h at 80 C., then it is cooled on an ice bath and 3.5 cm3 of 1N hydrochloric acid is added. The mixture is extracted with ethyl acetate. The organic phases are combined and dried over sodium sulfate, filtered and concentrated to dryness under reduced pressure (2.7 kPa) to give 554 mg of (1H-indol-3-yl)-oxo-acetic acid in the form of a yellow solid.
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