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CAS No. : | 72324-39-1 | MDL No. : | MFCD03425724 |
Formula : | C8H10O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BTJDMDJIAAHSRG-UHFFFAOYSA-N |
M.W : | 186.16 | Pubchem ID : | 2763470 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.62 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.26 |
TPSA : | 69.67 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) : | -7.02 cm/s |
Log Po/w (iLOGP) : | 1.2 |
Log Po/w (XLOGP3) : | 0.58 |
Log Po/w (WLOGP) : | 0.03 |
Log Po/w (MLOGP) : | 0.02 |
Log Po/w (SILICOS-IT) : | 0.99 |
Consensus Log Po/w : | 0.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.29 |
Solubility : | 9.47 mg/ml ; 0.0509 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.62 |
Solubility : | 4.51 mg/ml ; 0.0242 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.12 |
Solubility : | 14.2 mg/ml ; 0.0762 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.51 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
78.6 g | With aluminum isopropoxide In para-xylene at 150℃; for 8 h; | In a flask add 100mL Geranyl linalool (0.3 mol) ,68 gram of acetyl Meldrum's acid (0.36mol )and 6.2 g of aluminum isopropoxide (0. 03mol) dissolved in 600mL of p-Xylene. To theflask was immersed in a preheated oil bath to 150 ° C and stirred for 8 hours.The reaction mixture was cooled to room temperature concentrate on a rotary evaporator, Washed with 50 mL of 5percent bymass percentage concentration of NaHCO3, Extracted three times with300mL of CH2Cl2 then combined organic layersand the organic phase was dried overanhydrous MgSO4 . Filtered, concentrated and theconcentrate liquid was subjected to a molecular distillation , the feeding rateis 2mL / min and Inlet temperature 70 ° C. the heating temperature at 140 ° C, vacuum degree is 2.5Pa, the molecular distillation after the organic phase of using the packed column for Further distillation under reducedpressure,and its oil pump vacuum degreeis 10Pa. Glass filler, Reflux ratiodistillation gradually increased from 20:1 to 2:1 Control Separation and kettle bottoms temperature does not exceed190 ° C/upto 190o. To give/obtain78.6 g pale yellow oil teprenone. 79. 3percent is Calculated the conversion rate ,Teprenone content99. 63percentsingle cis (5Z, 9E, 13E): all-trans(5E, 9E, 13E) = 0. 63. Identification and detection of patterns in Figures 1and 2. |