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CAS No. : | 102735-84-2 | MDL No. : | MFCD07781535 |
Formula : | C8H5ClN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XQELXOTYHCBYAI-UHFFFAOYSA-N |
M.W : | 180.59 | Pubchem ID : | 22055864 |
Synonyms : |
|
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 : | 1.0 |
Molar Refractivity : | 46.49 |
TPSA : | 45.75 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) : | -6.0 cm/s |
Log Po/w (iLOGP) : | 0.63 |
Log Po/w (XLOGP3) : | 1.98 |
Log Po/w (WLOGP) : | 2.03 |
Log Po/w (MLOGP) : | 1.08 |
Log Po/w (SILICOS-IT) : | 2.78 |
Consensus Log Po/w : | 1.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.7 |
Solubility : | 0.364 mg/ml ; 0.00201 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.57 |
Solubility : | 0.49 mg/ml ; 0.00271 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.47 |
Solubility : | 0.0606 mg/ml ; 0.000336 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.37 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
51% | With manganese(IV) oxide In ethyl acetate at 20℃; | (c) Step 3 A solution of (5-chloro-1H-indazol-3-yl)methanol (0.208 g, 1.14 mmol) in ethyl acetate (10 mL) was added with manganese dioxide (0.991 g, 11.4 mmol), and the mixture was stirred overnight at room temperature. The reaction mixture was filtered through Celite, then the filtrate was concentrated, and the resulting residue was purified by silica gel column chromatography (chloroform/methanol) to obtain 5-chloro-1H-indazole-3-carbaldehyde (0.106 g, 51percent). 1H NMR (300 MHz, DMSO-d6) δ 7.53 (dd, J = 2.2, 8.8 Hz, 1H), 7.77 (d, J = 8.8 Hz, 1H), 8.11 (d, J = 2.2 Hz, 1H), 10.18 (s, 1H), 14.36 (br s, 1H). |
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