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CAS No. : | 69-74-9 | MDL No. : | |
Formula : | C9H14ClN3O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 279.68 | Pubchem ID : | - |
Synonyms : |
Cytosine β-D-arabinofuranoside hydrochloride;Cytosine Arabinoside hydrochloride;Ara-C hydrochloride
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.56 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 62.81 |
TPSA : | 130.83 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 : | No |
Log Kp (skin permeation) : | -8.95 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -1.33 |
Log Po/w (WLOGP) : | -2.08 |
Log Po/w (MLOGP) : | -1.99 |
Log Po/w (SILICOS-IT) : | -2.25 |
Consensus Log Po/w : | -1.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.85 |
Solubility : | 39.4 mg/ml ; 0.141 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.92 |
Solubility : | 33.7 mg/ml ; 0.121 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 1.01 |
Solubility : | 2860.0 mg/ml ; 10.2 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.9 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
96% | With hydrogenchloride In methanol at 2 - 25℃; for 4 h; | An oven- dried 250 mL round bottom flask equipped with a magnetic stir bar was charged with 3.35 g of cytarabine-HCl and 6.0 mL of DMPU. Into this flask the reaction mixture from example 12 was filtered directly and the DABCO-HCl salt was washed quickly with acetonitrile (1.x.15 mL). Volatiles were removed on a rotary-evaporator under aspirator vacuum (bath temp <35° C.). The residual oil was briefly kept under high vacuum and stirred at room temperature for 48 h. The reaction mixture was treated with 100 mL of MeOH and stirred for 2 hours at room temperature. The pH of the reaction mixture was adjusted to 7.0 using 25 wt percent NaOMe solution in methanol (approximately 13 mL were required). At this stage the reaction mixture was turbid. HPLC was run to insure integrity of the reaction profile. The reaction mixture was evaporated to dryness and the residue was stirred with 50 mL of dichloromethane for 30 minutes at room temperature. The precipitate was collected by filtration, washed with methylene chloride (1.x.20 mL) and transferred back to the flask, stirred again with 50 mL of dichloromethane for 15 minutes and filtered. The solid was stirred with 200 mL of ethanol for 1-2 hours, filtered and washed with ethanol (2.x.10 mL). The filtrate was evaporated to dryness to give 4.90 g of a white solid. This solid was dissolved in 10 mL of H2O and stirred at room temperature overnight to give a solid which was collected by filtration, washed with water (2.x.3 mL) and dried in a vacuum oven to give compound 9, 1.38 g, (26percent). |
A568740[ 147-94-4 ]
4-Amino-1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one
Reason: Free-Salt
A2667167[ 147-94-4 ]
4-Amino-1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one
Reason: Free-Salt