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CAS No. : | 787580-93-2 | MDL No. : | MFCD07781586 |
Formula : | C8H6N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JAPGBCYHMJSRNG-UHFFFAOYSA-N |
M.W : | 178.14 | Pubchem ID : | 24728201 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 45.08 |
TPSA : | 86.21 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.63 cm/s |
Log Po/w (iLOGP) : | 0.44 |
Log Po/w (XLOGP3) : | 1.06 |
Log Po/w (WLOGP) : | 0.97 |
Log Po/w (MLOGP) : | 0.83 |
Log Po/w (SILICOS-IT) : | 0.89 |
Consensus Log Po/w : | 0.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.06 |
Solubility : | 1.56 mg/ml ; 0.00874 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.46 |
Solubility : | 0.615 mg/ml ; 0.00345 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.71 |
Solubility : | 3.49 mg/ml ; 0.0196 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.56 |
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: |
* 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 |
---|---|---|
99% | With hydrogenchloride In water at 100℃; for 6 h; | 3-hydroxy-1H-indazole-5-carboxylic acid (1.5 g, 8.4 mmol) was suspended in methanol (17 mL). Concentrated hydrochloric acid (3.11 mL, 101 mmol) was added and the reaction was heated to 100° C. for 6 hours. The reaction was concentrated to provide the title compound (1.60 g, 99percent). +ESI (M+H) 193.1; 1H NMR (400 MHz, DMSO-d6, δ): 12.00 (br. s., 1H), 8.35 (s, 1H), 7.83 (dd, J=8.9, 1.7 Hz, 1H), 7.33 (dd, J=8.9, 0.7 Hz, 1H), 3.82 (s, 3H). |
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