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CAS No. : | 131184-89-9 | MDL No. : | MFCD03425274 |
Formula : | C8H11N5S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SEZPFQMDAQAFQB-UHFFFAOYSA-N |
M.W : | 241.34 | Pubchem ID : | 117811665 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 64.44 |
TPSA : | 152.12 Ų |
GI absorption : | Low |
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) : | -7.67 cm/s |
Log Po/w (iLOGP) : | 1.07 |
Log Po/w (XLOGP3) : | 0.15 |
Log Po/w (WLOGP) : | 1.25 |
Log Po/w (MLOGP) : | -0.66 |
Log Po/w (SILICOS-IT) : | 1.67 |
Consensus Log Po/w : | 0.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.28 |
Solubility : | 12.6 mg/ml ; 0.0523 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.9 |
Solubility : | 0.303 mg/ml ; 0.00125 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.5 |
Solubility : | 0.767 mg/ml ; 0.00318 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.3 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | 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 |
---|---|---|
80% | With sodium hydroxide In ethanol; water at 0 - 20℃; for 4 h; | A solution of compound 3 (30.2g, 0.1mol) and BrCH2CH2CN(14.1g, 0.1mol) in ethanol/water (100ml/100ml) was cooled at 0°C, then aq. NaOH (0.4mol, 16g in 80ml water) was added dropwise. After stirring 1h at 0°C and another 3h at room temperature the mixture was filtered and the residue was washed with water. Crystallization from ethanol gave the compound 4 (19.2g, 80percent). 1H-NMR (d6-DMSO, 300MHz): δ 2.74(m, 2H); 2.83(m, 2H); 3.41(br, 3H, NH); 3.68 (s, 2H); 6.53(s, 1H); 6.98(br, 1H, NH). M.W.: 241; ESI-MS: 242 (M+H). |
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