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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 593-08-8 | MDL No. : | MFCD00008968 |
Formula : | C13H26O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CYIFVRUOHKNECG-UHFFFAOYSA-N |
M.W : | 198.34 | Pubchem ID : | 11622 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.92 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 64.8 |
TPSA : | 17.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -3.84 cm/s |
Log Po/w (iLOGP) : | 3.56 |
Log Po/w (XLOGP3) : | 5.17 |
Log Po/w (WLOGP) : | 4.5 |
Log Po/w (MLOGP) : | 3.54 |
Log Po/w (SILICOS-IT) : | 4.49 |
Consensus Log Po/w : | 4.25 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.67 |
Solubility : | 0.0427 mg/ml ; 0.000215 mol/l |
Class : | Soluble |
Log S (Ali) : | -5.27 |
Solubility : | 0.00105 mg/ml ; 0.00000531 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.66 |
Solubility : | 0.00439 mg/ml ; 0.0000221 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 1.93 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P201-P264-P280-P301+P330+P331-P312 | UN#: | 3077 |
Hazard Statements: | H302-H361-H372-H410 | Packing Group: | Ⅲ |
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 |
---|---|---|
91% | With Iodine monochloride; caesium carbonate; In dichloromethane; at 0 - 20℃; for 3h;Green chemistry; | General procedure: Starting alcohols (1.00 g, 1.0 eq) specified in Table 3 were dissolved in 10 mL of dried CH2Cl2 (for substrates in entries 8-20 in Table 3, 30 mL of dried CH2Cl2 was used), and the resulting mixture was stirred in an ice-water bath, followed by addition of Cs2CO3 (3.0 eq). The suspension was stirred at this temperature, and ICl (1.5 eq) dissolved in 2 mL of CH2Cl2 was added dropwise. After addition, the reaction mixture was stirred at room temperature until the reaction completed as indicated by TLC analysis, which was conducted at 0.5-h intervals.The reaction mixture was subjected to aqueous workup described previously to yield the pure carbonyl compounds specified in Table 3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
13.14 g (0.032 mol, 65%) | With lithium diisopropyl amide; | EXAMPLE 5 Preparation of N-[2,6-bis(1-methylethyl)phenyl]-3-oxo-tetradecanamide The title compound was prepared from 2-<strong>[593-08-8]tridecanone</strong> (10.0 g, 0.050 mol), 2,6-diisopropylphenyl isocyanate (10.16 g, 0.050 mol) and lithium diisopropylamide (0.050 mol) using the procedure described in Example 1. Purification by flash chromatography (silica gel, 15% EtOAc/hexane) yielded 13.14 g (0.032 mol, 65%) of the desired product. Analysis for C26 H43 NO2: Calcd: C, 77.75; H, 10.79; N, 3.48; Found: C, 77.55; H, 11.26; N, 3.37. |
[ 74513-16-9 ]
Tetrahydropentalene-2,5(1H,3H)-dione
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