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CAS No. : | 776-41-0 | MDL No. : | MFCD00228454 |
Formula : | C11H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XOUHVMVYFOXTMN-UHFFFAOYSA-N |
M.W : | 189.21 | Pubchem ID : | 247965 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 54.39 |
TPSA : | 42.09 Ų |
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) : | -5.55 cm/s |
Log Po/w (iLOGP) : | 2.08 |
Log Po/w (XLOGP3) : | 2.68 |
Log Po/w (WLOGP) : | 2.34 |
Log Po/w (MLOGP) : | 1.67 |
Log Po/w (SILICOS-IT) : | 2.7 |
Consensus Log Po/w : | 2.3 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.98 |
Solubility : | 0.198 mg/ml ; 0.00105 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.22 |
Solubility : | 0.115 mg/ml ; 0.000608 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.77 |
Solubility : | 0.0324 mg/ml ; 0.000171 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.59 |
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: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With hydrazine hydrate In ethanol for 4 h; Reflux | General procedure: To a solution of indole carboxylic acid 2 (1 mmol) in ethanol (20 mL) was added catalytic amount of concentrated sulphuric acid (0.2 mL) and allowed to reflux for 20 h. After completion of the reaction, ethanol was removed and the residue was extracted with ethyl acetate (30 mL) and washed with saturated sodium bicarbonate solution (25 mL). Organic layer was dried over sodium sulphate and evaporated to give corresponding ester in good yields (85-95percent). The solution of an appropriate ester (1 mmol) and hydrazine hydrate (2 mmol) in ethanol (15 mL) was refluxed for 4 h. Reaction mixture was cooled and the solid obtained was filtered and recrystallized from ethanol to obtain pure hydrazides 3aec, 3g and 3h.Yield 85percent; White solid, mp. 232-234 °C. 1H NMR (400 MHz, DMSO-d6, δ ppm): δ 11.31 (s, 1H), 9.14 (s, 1H), 8.17 (d, J = 7.10 Hz, 1H), 7.95 (d, J = 2.80 Hz, 1H), 7.41 (d, J = 8.10 Hz, 1H), 7.20-6.99 (m, 2H), 3.95 (s, 2H). IR (KBr, v cm-1): 3256, 3109, 1660, 1607, 1583, 1523, 1433, 1240, 736. MS (ESI) m/z calcd for C9H9N3O (M)+ 175.1, obsd 175.2. |
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