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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. : | 136572-09-3 | MDL No. : | MFCD01765731 |
Formula : | C33H45ClN4O9 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KLEAIHJJLUAXIQ-JDRGBKBRSA-N |
M.W : | 677.18 | Pubchem ID : | 60837 |
Synonyms : |
CPT-11 hydrochloride trihydrate;Irinotecan (hydrochloride hydrate);CPT-11 HCl Trihydrate;Irinotecan HCl Trihydrate;(+)-Irinotecan hydrochloride trihydrate
|
Chemical Name : | (S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate hydrochloride trihydrate |
Num. heavy atoms : | 47 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.52 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 11.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 185.74 |
TPSA : | 141.89 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 : | Yes |
Log Kp (skin permeation) : | -8.22 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.12 |
Log Po/w (WLOGP) : | 3.68 |
Log Po/w (MLOGP) : | 0.47 |
Log Po/w (SILICOS-IT) : | 4.33 |
Consensus Log Po/w : | 2.32 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -5.86 |
Solubility : | 0.000935 mg/ml ; 0.00000138 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.77 |
Solubility : | 0.00115 mg/ml ; 0.0000017 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.28 |
Solubility : | 0.0000356 mg/ml ; 0.0000000526 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 6.05 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P501-P270-P264-P301+P310+P330-P405 | UN#: | 2811 |
Hazard Statements: | H301 | 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 |
---|---|---|
87% | With hydrogenchloride; water In ethanol at 75 - 80℃; | Irinotecan HCl (4.8 g), water (30 ml), ethanol (10 ml) and 5 percent HCl (0.3 ml) were charged. The mixture was heated to 75-80 °C and stirred until all dissolved. The solution was cooled to 65 0C and seed crystals were added. The solution was cooled in 10 hours to 50 °C and in 10 hours to 20 0C. The crystalline compound was filtered and washed with water ( 16 ml) .The product was dried under normal pressure at room temperature.The yield of irinotecan HCl 3H2O was 4.6 g (87 percent).The HPLC-purity was 99.9 percent. Based on X-ray and IR analysis the product is form b as defined in WO 03/074527. The average length of the crystals was 50 μm -200 μm by microscopic analysis. |