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CAS No. : | 132274-70-5 | MDL No. : | MFCD00103497 |
Formula : | C10H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OQORFMABOZEDBL-UHFFFAOYSA-N |
M.W : | 172.18 | Pubchem ID : | 2776567 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.95 |
TPSA : | 34.89 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.15 cm/s |
Log Po/w (iLOGP) : | 1.61 |
Log Po/w (XLOGP3) : | 1.69 |
Log Po/w (WLOGP) : | 1.68 |
Log Po/w (MLOGP) : | 1.07 |
Log Po/w (SILICOS-IT) : | 1.67 |
Consensus Log Po/w : | 1.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.47 |
Solubility : | 0.588 mg/ml ; 0.00342 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.04 |
Solubility : | 1.58 mg/ml ; 0.00917 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.87 |
Solubility : | 0.232 mg/ml ; 0.00135 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.37 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | 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 |
---|---|---|
90% | Stage #1: With n-butyllithium In tetrahydrofuran; n-heptane at -78℃; for 2 h; Stage #2: at -78 - 20℃; for 19 h; Stage #3: With water In n-heptane; water |
Example A: 1-Phenylpyrazole-5-carbaldehyd; Experimental procedure:; Under N2-atmosphere a solution of n-butyllithium in heptane (2.61 M, 5.3 mL, 13.9 mmol) is slowly added to a cooled (- 78 °C) solution of 1-phenyl-1H-pyrazole (2.0 g, 13.9 mmol) in abs. THF (60 mL). The reaction mixture was stirred for 2 h at -78 °C. Subsequently a Solution of abs. DMF (1.1 mL, 13.9 mmol) in abs. THF (8 mL) is slowly added at -78 °C. This mixture was stirred for 1 h at -78 °C, before it was slowly heated to room temperature and was stirred for a further 18 h. Then it was hydrolysed with water (10 mL) and subsequently extracted three times with CH2Cl2. The organic phases were dried (Na2SO4), filtered and the solvent was removed under vacuum. The crude product (2.48 g) was purified using flash-chromatography (OE= 6 cm, h = 12 cm, n-hexane:ethylacetate = 8:2, 30 mL, Rf = 0.24). Yellow Oil, that crystalized in the cold to a yellow solid, melting point: 31 °C, Yield: 2.15 g (90percent) C10H8N2O (172.2) MS (EI): m/z (rel.Int) = 172 [M+, 100], 144 [M - CO, 69]. IR (neat): ν (cm-1) = 3063 (C-H aromat.), 2923 (C-H aliphat.), 2854 (C-H), 1683 (C=O), 1596, 1517, 1499 (C=C), 763, 694 (C-H). 1H-NMR (CDCl3): δ (ppm) = 7.11 (d, J = 2.1 Hz, 1H, Pyrazole-4-CH), 7.46 - 7.56 (m, 5H, Phenyl-CH), 7.76 (d, J = 2.0 Hz, 1H, Pyrazole-3-CH), 9.88 (s, 1 H, CHO). 13C-NMR (CDCl3): δ (ppm) = 112.5 (1 C, Pyrazole-4-CH), 125.8 (2 C, Phenyl-CH, ortho), 129.4 (1 C, Phenyl-CH, para), 129.6 (2 C, Phenyl-CH, meta), 139.0 (1 C, Phenyl-C, quartaer), 140.3 (1 C, Pyrazole-5-C), 140.7 (1 C, Pyrazole-3-CH), 180.2 (1 C, CHO). |
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