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CAS No. : | 3399-21-1 | MDL No. : | MFCD00216473 |
Formula : | C10H16O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 200.23 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.64 |
TPSA : | 52.6 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) : | -6.7 cm/s |
Log Po/w (iLOGP) : | 2.47 |
Log Po/w (XLOGP3) : | 1.15 |
Log Po/w (WLOGP) : | 1.14 |
Log Po/w (MLOGP) : | 1.16 |
Log Po/w (SILICOS-IT) : | 1.3 |
Consensus Log Po/w : | 1.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.54 |
Solubility : | 5.75 mg/ml ; 0.0287 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.85 |
Solubility : | 2.83 mg/ml ; 0.0142 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.24 |
Solubility : | 11.4 mg/ml ; 0.057 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.5 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-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 % de | With pyridine In methanol at 40℃; for 2 h; | (1) Isomerization reaction: 0.5 mol, 100.1 g of a compound (I-b) having a trans/cis isomer ratio of 3/7 to 5/5 in a 200 g methanol solution system at a temperature of 40 ° C,After the isomerization reaction under the catalytic condition of 15 g of pyridine for 2 h, a methanol solution of the compound (II-b) having a trans/cis isomer ratio of 9/1 was obtained; |
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