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[ CAS No. 1670-83-3 ] {[proInfo.proName]}

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Chemical Structure| 1670-83-3
Chemical Structure| 1670-83-3
Structure of 1670-83-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1670-83-3 ]

CAS No. :1670-83-3 MDL No. :MFCD00210442
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IPDOBVFESNNYEE-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :74281
Synonyms :

Calculated chemistry of [ 1670-83-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.26
TPSA : 53.09 ?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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.776 mg/ml ; 0.00482 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.817 mg/ml ; 0.00507 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.364 mg/ml ; 0.00226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 1670-83-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1670-83-3 ]

* 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 [ 1670-83-3 ]

[ 1670-83-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 67-56-1 ]
  • [ 1670-83-3 ]
  • [ 93247-78-0 ]
YieldReaction ConditionsOperation in experiment
75% To a solution of 1 H-indole-7-carboxylic acid (20 g, 124 mmol, 1 .0 eq) in MeOH (700 ml) was added H2S04 (1.2 g, 12 mmol, 0.1 eq) and the mixture was stirred at reflux for 20 hrs. Then, MeOH was evaporated by rotavapor and the residue was dissolved in ethyl acetate. The organic phase was washed with saturated Na2C03, brine, dried over Na2S04 and filtered. The solvent was removed under reduced pressure to give intermediate 1 (16.3 g, 75percent yield) as a yellow solid.
  • 2
  • [ 67-56-1 ]
  • [ 1670-83-3 ]
  • [ 18107-18-1 ]
  • [ 93247-78-0 ]
YieldReaction ConditionsOperation in experiment
13.7% at 20℃; for 0.5h; 1 g of indole-7-carboxylic acid was dissolved in 10 ml of methanol. 5 ml of trimethylsilyl diazomethane was added and the mixture was allowed to stand at room temperature for 30 minutes. 1 N acetic acid was added until the reaction solution became colorless, and the solvent was distilled off. The obtained substance was dissolved in distillation and adjusted to pH 8 and extracted with ethyl acetate. The ethyl acetate phase obtained was dried with anhydrous magnesium sulfate. This was dissolved in acetone and recrystallized, and the solvent was distilled off. As a result, 148.7 mg (yield: 13.7%) of a compound was obtained. NMR, mass spectrum and melting point of this compound were measured, and the compound 4 having the structure of the general formula 5 was confirmed.
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