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CAS No. : | 1431412-19-9 | MDL No. : | MFCD24386867 |
Formula : | C8H6N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BFINEDABYOVUMR-UHFFFAOYSA-N |
M.W : | 194.14 | Pubchem ID : | 90389257 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.26 |
TPSA : | 85.45 Ų |
GI absorption : | High |
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) : | -6.87 cm/s |
Log Po/w (iLOGP) : | 1.3 |
Log Po/w (XLOGP3) : | 0.86 |
Log Po/w (WLOGP) : | 0.93 |
Log Po/w (MLOGP) : | -0.38 |
Log Po/w (SILICOS-IT) : | 0.73 |
Consensus Log Po/w : | 0.69 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.93 |
Solubility : | 2.29 mg/ml ; 0.0118 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.24 |
Solubility : | 1.12 mg/ml ; 0.00578 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.05 |
Solubility : | 1.74 mg/ml ; 0.00897 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.46 |
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 |
---|---|---|
80% | Stage #1: With 2,2,6,6-tetramethyl-piperidine; n-butyllithium In tetrahydrofuran; hexane at -40℃; for 0.5 h; |
To a solution of 4-methoxyfuro[3,2-d]pyrimidine (Compound 82; 0.300 g, 2.0 mmol) in THF, at -40 °C, was added 2.5M n-BuLi in hexane (1.2 mL, 3 mmol) dropwise. The reaction was stirred at -40 °C for 30 mm and added into dry CO2 in ether. The reaction mixture was poured into water, with stirring, and the aqueous layer was separated. The aqueous layer was washed with ether. The combined organic layers were extracted withwater. The combined aqueous layers were acidified with conc. HC1 and extracted with ethyl acetate. The ethyl acetate layers were dried, filtered and concentrated in vacuo to afford 4-methoxyfuro[3,2-d]pyrimidine-6-carboxylic acid as a yellow solid (Compound 83; 0.29 1 g, 80percent). MS (ESI) calcd for C8H6N204: 194.03. |
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