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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+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 3778-73-2 | MDL No. : | MFCD00057374 |
Formula : | C7H15Cl2N2O2P | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HOMGKSMUEGBAAB-UHFFFAOYSA-N |
M.W : | 261.09 | Pubchem ID : | 3690 |
Synonyms : |
Isophosphamide;NSC109724;Ifosfamidum.;Ifex;US brand names: Cyfos;Naxamide;Isoendoxan;iphosphamide;Iphosphamid;Ifomide
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 62.6 |
TPSA : | 51.38 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) : | -7.28 cm/s |
Log Po/w (iLOGP) : | 2.08 |
Log Po/w (XLOGP3) : | 0.86 |
Log Po/w (WLOGP) : | 1.5 |
Log Po/w (MLOGP) : | 0.97 |
Log Po/w (SILICOS-IT) : | 1.13 |
Consensus Log Po/w : | 1.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.67 |
Solubility : | 5.58 mg/ml ; 0.0214 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.52 |
Solubility : | 7.84 mg/ml ; 0.03 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.71 |
Solubility : | 0.508 mg/ml ; 0.00195 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.62 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P201-P280-P305+P351+P338-P308+P313 | UN#: | 2811 |
Hazard Statements: | H301-H319-H340-H350-H360 | 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 |
---|---|---|
78% | With hydrogenchloride In chloroform | EXAMPLE V 2-(2-chloroethylamino)-2-oxo-3-(2-chloroethyl)-1.3.2-oxazaphosphorinane Into the stirred solution of 2-ethyleneimino-2-oxo-3-(2-chloroethyl)-1.3.2-oxazaphosphorinane (1.12 g, 5.0 mM) in chloroform (12 ml) was added at room temperature dropwise 3percent aq. solution of hydrogen chloride (6 mL, 5.0 mM). Stirring was continued for 15 min, organic layer separated and aquous layer extracted with chloroform (2*6 mL). Organic layers were combined together, dried over anhydrous MgSO4. Removal of solvent under reduced pressure left a residue which upon crystallization from ether-n-pentane gave 1.02 g of crystalline product, mp. 45°-46° C. in 78percent yield. δ31P =11.3 ppm (CHCl3). Mass spectrum m/e: 262 (0.3percent), 260 (0.3percent), 260 (0.8percent), 213 (37percent), 211 (100percent). |