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CAS No. : | 1173003-61-6 | MDL No. : | MFCD16547365 |
Formula : | C7H8N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LARVLEBTOMBFRH-UHFFFAOYSA-N |
M.W : | 168.15 | Pubchem ID : | 52228125 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.43 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 39.63 |
TPSA : | 64.35 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) : | -7.23 cm/s |
Log Po/w (iLOGP) : | 1.07 |
Log Po/w (XLOGP3) : | 0.13 |
Log Po/w (WLOGP) : | 0.36 |
Log Po/w (MLOGP) : | 0.18 |
Log Po/w (SILICOS-IT) : | 0.12 |
Consensus Log Po/w : | 0.37 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.21 |
Solubility : | 10.4 mg/ml ; 0.0621 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.04 |
Solubility : | 15.4 mg/ml ; 0.0917 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.35 |
Solubility : | 75.6 mg/ml ; 0.45 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.41 |
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 |
---|---|---|
98% | Stage #1: With water; lithium hydroxide In tetrahydrofuran; ethanol at 60℃; for 48 h; Stage #2: With hydrogenchloride In water |
6,7-Dihydro-5H-pyrazolo[5,l-.pound.] [l,3]oxazine-3-carboxylic acid[00360] A solution of 6,7-dihydro-5H-pyrazolo[5,l-6][l ,3]oxazine-3-carboxylic acid ethyl ester(9.67 g, 49.3 mmol) in tetrahydrofuran (150 mL), ethanol (50 mL) and IM of lithium hydroxide in water <n="58"/>(148 mL, 148 mmol) was stirred at 60 0C for 2 days. After cooling, the volatiles were removed. The residue was transferred to an Erlenmeyer flask and ice was added. The reaction was acidified to pH 2 with 1OM HCl. The aqueous layer was extracted several times with 3/1 chloroform/IPA. The combined organic layerss were dried (Na2SO4), filtered, concentrated to afford the acid as a solid (8.14 g, 98percent). 1H NMR (400MHz, DMSO-40 .pound.7.57 (s, IH), 4.37 (t, 2H, J= 5.29 Hz), 4.07 (t, 2H, J= 6.11 Hz), 2.20-2.15 (m, 2H). |
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