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CAS No. : | 25823-52-3 | MDL No. : | MFCD16871353 |
Formula : | C13H12N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RGZUCGKBLUSWKJ-UHFFFAOYSA-N |
M.W : | 212.25 | Pubchem ID : | 14126158 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.23 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 62.92 |
TPSA : | 45.75 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) : | -6.1 cm/s |
Log Po/w (iLOGP) : | 1.99 |
Log Po/w (XLOGP3) : | 2.1 |
Log Po/w (WLOGP) : | 1.93 |
Log Po/w (MLOGP) : | 2.42 |
Log Po/w (SILICOS-IT) : | 3.48 |
Consensus Log Po/w : | 2.38 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.03 |
Solubility : | 0.196 mg/ml ; 0.000925 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.69 |
Solubility : | 0.432 mg/ml ; 0.00204 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.91 |
Solubility : | 0.00259 mg/ml ; 0.0000122 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.69 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H320-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 copper dichloride In acetonitrile for 2 h; Heating / reflux | SYNTHETIC PREPARATION 7; Synthesis of 3-oxo-6,7-dihydro-5/-/-benzo[6,7]cyclohepta[1 ,2-c]pyridazineCompound of formula (De)A. A mixture of the compound of formula (Dd), 4a,5,6,7-tetrahydro-2H- benzo[6,7]cyclohepta[c]pyridazin-3(4H)-one (4.7 g, 22 mmol) and anhydrous copper(ll) chloride (6 g, 44 mmol) was refluxed in acetonitrile (45 mL) for 2 hours. After cooling to ambient temperature, the mixture was poured into ice-water (200 g) and the solid obtained was washed with 10percent HCI solution twice (about 20 mLx2) and cold water twice (about 20 mLx2). After freeze-drying, the compound of formula (De), 3-oxo-6,7- dihydro-5H-benzo[6,7]cyclohepta[1 ,2-c]pyridazine (4.2 g, 90percent) was obtained as a white solid, 1H NMR (300 MHz, CDCI3) δ: 10.80 (bs, 1 H), 7.53-7.21 (m, 4H), 6.77 (s, 1 H), 2.66 (t, J = 6.9 Hz, 2H), 2.45 (t, J = 6.9 Hz, 2H), 2.14 (quant, J = 6.9 Hz, 2H); LC- MS: purity: 100percent; MS (m/e) : 213 (MH+). |
90% | With copper dichloride In acetonitrile for 2 h; Heating / reflux | A. A mixture of the compound of formula (Dd), 4a,5,6,7-tetrahydro-2H- benzo[6,7]cyclohepta[c]pyridazin-3(4H)-one (4.7 g, 22 mmol) and anhydrous copper(ll) chloride (6 g, 44 mmol) was refluxed in acetonitrile (45 mL) for 2 hours. After cooling to ambient temperature, the mixture was poured into ice-water (200 g) and the solid obtained was washed with 10percent HCI solution twice (about 20 ml_x2) and cold water twice (about 20 ml_x2). After freeze-drying, the compound of formula (De), 3-oxo-6,7-dihydro- 5H-benzo[6,7]cyclohepta[1 ,2-c]pyridazine (4.2 g, 90percent) was obtained as a white solid, 1H NMR (300 MHz, CDCI3) δ: 10.80 (bs, 1 H), 7.53-7.21 (m, 4H), 6.77 (s, 1 H), 2.66 (t, J = 6.9 Hz, 2H), 2.45 (t, J = 6.9 Hz, 2H), 2.14 (quant, J = 6.9 Hz, 2H); LC-MS: purity: 100percent; MS (m/e) : 213 (MH+). |
90% | With copper dichloride In acetonitrile for 2 h; Reflux | A. A mixture of the compound of formula (Dd), 4a,5,6,7-tetrahydro-2/-/- benzo[6,7]cyclohepta[c]pyridazin-3(4/-/)-one (4.7 g, 22 mmol) and anhydrous copper(ll) chloride (6 g, 44 mmol) was refluxed in acetonitrile (45 ml.) for 2 hours. After cooling to ambient temperature, the mixture was poured into ice-water (200 g) and the solid obtained was washed with 10percent HCI solution twice (about 20 ml_x2) and cold water twice (about 20 ml_x2). After freeze-drying, the compound of formula (De), 6,7-dihydro-2H- benzo[6,7]cyc.ohepta[1 ,2-c]pyridazin-3(5H)-one (4.2 g, 90percent) was obtained as a white solid, 1H NMR (300 MHz, CDCI3) δ: 10.80 (bs, 1 H), 7.53-7.21 (m, 4H), 6.77 (s, 1 H), 2.66 (t, J = 6.9 Hz, 2H), 2.45 (t, J = 6.9 Hz, 2H), 2.14 (quant, J = 6.9 Hz, 2H); LC-MS: purity: 100percent; MS (m/e) : 213 (MH+). |
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