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CAS No. : | 22353-35-1 | MDL No. : | MFCD00160299 |
Formula : | C5H4ClN3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QVPFLVIBWRFJDL-UHFFFAOYSA-N |
M.W : | 173.56 | Pubchem ID : | 18988853 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.47 |
TPSA : | 84.73 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) : | -6.68 cm/s |
Log Po/w (iLOGP) : | 0.87 |
Log Po/w (XLOGP3) : | 0.96 |
Log Po/w (WLOGP) : | 1.23 |
Log Po/w (MLOGP) : | -0.29 |
Log Po/w (SILICOS-IT) : | -0.77 |
Consensus Log Po/w : | 0.4 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.86 |
Solubility : | 2.4 mg/ml ; 0.0139 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.33 |
Solubility : | 0.818 mg/ml ; 0.00471 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.66 |
Solubility : | 3.81 mg/ml ; 0.0219 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
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 |
---|---|---|
64% | With N-chloro-succinimide In toluene at 80℃; for 1 h; Inert atmosphere | Under an Ar atmosphere, N-chlorosuccinimide (0.53 g,3.95 mmol) was added to a solution of compound 1 (0.50 g,3.59 mmol) in anhydrous toluene (7.18 mL). The resulting reactionmixture was stirred at 80 C for 1 h. The reaction mixture wascooled to room temperature and 15 mL of H2O was added to thismixture. It was then extracted with EtOAc, washed with sat.NaHCO3 solution, brine, concentrated under vacuum, and purifiedby column chromatography (KANTO 60 N, Hex/EtOAc = 80/20 to60/40) to give a yellow solid 2a (0.40 g, 2.30 mmol, 64percent). 1HNMR (500 MHz, DMSO-d6) d (ppm) 8.84 (d, J = 2.5 Hz, 1H), 8.35(d, J = 2.5 Hz, 1H), 7.91 (brs, 1H). 13C NMR (125 MHz, DMSO-d6) d(ppm) 112.58, 132.14, 135.01, 145.25, 159.75. HRMS (ESI-TOF, m/z) Calcd. for C5H4ClN3O2Na [M+Na]+: 195.9884, 197.9856, Found:195.9878, 197.9847. |
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