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CAS No. : | 500371-01-7 | MDL No. : | MFCD29921839 |
Formula : | C13H10O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JBIHUDRUDVZFPT-UHFFFAOYSA-N |
M.W : | 230.22 | Pubchem ID : | 46233840 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 61.34 |
TPSA : | 56.51 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.66 cm/s |
Log Po/w (iLOGP) : | 1.93 |
Log Po/w (XLOGP3) : | 1.47 |
Log Po/w (WLOGP) : | 1.88 |
Log Po/w (MLOGP) : | 0.14 |
Log Po/w (SILICOS-IT) : | 3.02 |
Consensus Log Po/w : | 1.69 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.45 |
Solubility : | 0.813 mg/ml ; 0.00353 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.26 |
Solubility : | 1.26 mg/ml ; 0.00545 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.55 |
Solubility : | 0.00643 mg/ml ; 0.0000279 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.8 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501 | UN#: | |
Hazard Statements: | H302-H312-H332 | Packing Group: | |
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 |
---|---|---|
86% | With sodium chlorite; aminosulfonic acid In water; acetone at 20℃; Cooling | To an ice cooled aqueous (465 ml) solution of sodium chlorite (38.4 g, 424 mmol) and sulfamic acid (54.9 g, 566 mmol), acetone (465 ml) solution of compound B (46.5 g, 202 mmol) was added and the mixture was stirred for 40 minutes at room temperature. After removing acetone in vaccuo, precipitates were collected by filtration and washed with cold water. Compound C (42.8 g, 86percent) was obtained as colorless crystal. 1H-NMR(DMSO-d6) δ: 5.12(2H, s), 6.54(1 H, d, J=5.6Hz), 7.33-7.46(5H, m), 8.20(1 H1 d, J=5.6Hz). |
86% | With sodium chlorite; aminosulfonic acid In water; acetone at 20℃; for 0.666667 h; Cooling with ice | To an ice cooled aqueous (465 ml) solution of sodium chlorite (38.4 g, 424 mmol) and sulfamic acid (54.9 g, 566 mmol), acetone (465 ml) solution of compound B (46.5 g, 202 mmol) was added and the mixture was stirred for 40 minutes at room temperature. After removing acetone in vaccuo, precipitates were collected by filtration and washed with cold water. Compound C (42.8 g, 86percent) was obtained as colorless crystal. |
81% | With sodium chlorite; aminosulfonic acid In water; acetone at 20℃; | c) NaClO2, NH2SO3H, H2O/acelone, RT, 81percent; |
80% | With sodium chlorite; aminosulfonic acid In water; acetone for 3 h; | 2) Sulfamic acid (1.50g, l5.dmmol) and NaClO2 (1.05g, 11.Gmmol) was added to the solution of compound 100 (2.54g, 11.0mmol) in acetone (20ml) and water (30ml). Then the mixture was stirred for 3h. The solvent was evaporated tinder reduced pressure to obtain compound 101 (2,18mg, 80percent) as a white solid. 1H-NMR (DMSO-ds)δ: 5J l(2H, s), 6.55(1H, d, J=5.4Hz), 7.32-7.46(5H, m), 8.21(3 H, d, J=5.7Hz). |
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