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CAS No. : | 121032-29-9 | MDL No. : | MFCD00871078 |
Formula : | C11H15N5O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IXOXBSCIXZEQEQ-UHTZMRCNSA-N |
M.W : | 297.27 | Pubchem ID : | 3011155 |
Synonyms : |
506U78;GW 506U78;NS-686673;NSC-686673;Arranon, 506U78, GW506U78;Nelzarabine
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.55 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 69.17 |
TPSA : | 148.77 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) : | -8.84 cm/s |
Log Po/w (iLOGP) : | 1.04 |
Log Po/w (XLOGP3) : | -1.03 |
Log Po/w (WLOGP) : | -2.29 |
Log Po/w (MLOGP) : | -2.53 |
Log Po/w (SILICOS-IT) : | -2.36 |
Consensus Log Po/w : | -1.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.15 |
Solubility : | 20.9 mg/ml ; 0.0703 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.61 |
Solubility : | 7.36 mg/ml ; 0.0247 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.29 |
Solubility : | 582.0 mg/ml ; 1.96 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 4.12 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-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 |
---|---|---|
90% | With palladium on activated charcoal; hydrogen In methanol at 20℃; for 12h; | Nelarabine (1) The compound 2 (100 g, 0.31 mol) was dissolved inMeOH (800 mL), treated with Pd/C (1%, 1 g) under H2 (1.0 atm) and stirred for 12 h at room temperature.On completion, the reaction mixture was filtered through a Celite pad and washed with MeOH (50 mL×2).The filtrate was evaporated in vacuo, and the residue was recrystallized from EtOH to give 1 (73.6 g).The mother liquor was recycled to give the other batch of 1 (10.1 g). The combined yield was 91% yield.White solid. mp 264-266 oC. 1H NMR (DMSO-d6, 400 MHz) δ 7.92 (s, 1H), 6.46 (brs, 2H), 6.12 (d, J =4.0 Hz, 1H), 5.64 (d, J = 5.2 Hz, 1H), 5.56 (s, 1H), 5.08 (s, 1H), 4.07 (s, 2H), 3.96 (s, 3H) , 3.75 (d, J =4.4 Hz, 1H), 3.63 (d, J = 4.0 Hz, 2H); 13C NMR (DMSO-d6, 100 MHz) δ 161.0, 160.2, 154.4, 139.5,113.6, 84.6, 83.8, 75.9, 75.7, 61.4, 53.6; HRMS calcd for C11H15N5NaO5 [M+Na]+ 320.0965, found320.0967. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With hydrogenchloride; iron In water at 100℃; for 6h; | 4 Intermediate 5 (5 g, 11 mmol),Iron powder (1.85 g, 33 mmol) was added to water (50 mL)Quickly stir,Adjust the pH to 4-5 with hydrochloric acid,Heating up to 100 degrees,The reaction 6 hours, the reaction was completed, filtered, the mother liquor was concentrated in vacuo,Ethanol (20 mL) was added, the mixture was heated with stirring, filtered and the mother liquor was concentrated in vacuo.Recrystallized from ethanol to give the desired product 1,2.8 g, yield 86%. |
A1635905[ 89692-25-1 ]
2-Amino-6-methoxy-7,9-dihydro-8H-purin-8-one
Reason: Derivatives