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CAS No. : | 73476-30-9 | MDL No. : | MFCD01859979 |
Formula : | C7H9NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NDJXNNQYGYBVNQ-UHFFFAOYSA-N |
M.W : | 139.15 g/mol | Pubchem ID : | 7131914 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 37.62 |
TPSA : | 42.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.5 cm/s |
Log Po/w (iLOGP) : | 1.41 |
Log Po/w (XLOGP3) : | 0.92 |
Log Po/w (WLOGP) : | 1.03 |
Log Po/w (MLOGP) : | 0.37 |
Log Po/w (SILICOS-IT) : | 0.61 |
Consensus Log Po/w : | 0.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.59 |
Solubility : | 3.61 mg/ml ; 0.0259 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.39 |
Solubility : | 5.63 mg/ml ; 0.0405 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.9 |
Solubility : | 17.4 mg/ml ; 0.125 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.35 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
1,5-Dimethyl-2-carbonitril (III), NaOH, H2O; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 25 - 50℃; |
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