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CAS No. : | 69506-85-0 | MDL No. : | MFCD11110663 |
Formula : | C9H12N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 176.22 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.67 |
TPSA : | 35.64 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) : | -7.36 cm/s |
Log Po/w (iLOGP) : | 1.41 |
Log Po/w (XLOGP3) : | 0.02 |
Log Po/w (WLOGP) : | 1.17 |
Log Po/w (MLOGP) : | -0.23 |
Log Po/w (SILICOS-IT) : | 0.49 |
Consensus Log Po/w : | 0.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.25 |
Solubility : | 9.9 mg/ml ; 0.0562 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.32 |
Solubility : | 84.3 mg/ml ; 0.478 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.15 |
Solubility : | 1.24 mg/ml ; 0.00706 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.77 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
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* 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 |
---|---|---|
60% | With hydrogenchloride; In water; at 25 - 160℃; for 96h;pH 4.0;Autoclave; | A mixture of H3PMo12O40·13H2O (0.6178g, 0.3mmol), bpi (0.035g, 0.2mmol) and H2O (10ml) was stirred for 30min in air until it was homogeneous. When the pH value of the mixture was adjusted to 4 with 1M HCl, the solution was transferred and sealed in a 30-ml Teflon-lined stainless steel autoclave, which was heated at 160C under autogenous pressure for 4days. The dark blue block crystals were isolated and collected by filtration, washed thoroughly with distilled water, and dried at room temperature (60% yield based on Mo). Anal. Calc. C18H27N8O40PMo12 (4295.10): C, 4.99 (Calc. 5.03); H, 0.69 (0.63); N, 2.69 (2.61); P, 0.74(0.72); Mo, 26.79 (26.82) wt.% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With hydrogenchloride; In water; at 25 - 170℃; for 96h;pH 4;Autoclave; | A mixture of H3PMo12O40·13H2O (0.6178g, 0.3mmol), bpi (0.0175g, 0.1mmol), bbi (0.019g, 0.1mmol) and H2O (10ml) was stirred for 30min in air until it was homogeneous. When the pH value of the mixture was adjusted to 4 with 1M HCl, the solution was transferred and sealed in a 30-ml Teflon-lined stainless steel autoclave, which was heated at 170C under autogenous pressure for 4days. The light blue sheet crystals were isolated and collected by filtration, washed thoroughly with distilled water, and dried at room temperature (63% yield based on Mo). Anal. Calc. C14H21N6O40PMo12 (2095.62): C, 7.99 (Calc. 8.02); H, 0.99 (1.00); N, 3.99 (4.01); P, 1.44 (1.48); Mo, 54.61 (54.97) wt.%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42% | With potassium hydroxide; In water; at 139.84℃; for 72h;Autoclave; | The reaction condition is similar to those described in 1 except that 1,2-bie was replaced by 1,3-bip (17.6mg, 0.1mmol). Colorless block crystals of 2 were obtained. Yield: 19.6mg, 42percent (Based on Cd). Anal. Calc. for C18H18CdN4O4: C, 46.32; H, 3.89; N, 12.00. Found: C, 46.28; H, 3.93; N, 11.96percent. IR (cm?1): 3484 m, 3118 m, 1615 m, 1546 s, 1370 s, 1090 s, 780 s, 730 s, 659 s. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With sodium hydroxide; In water; at 110℃; for 72h; | A mixture of Cd(OAc)2.2H2O (0.2 mmol, 60 mg), 1,3-<strong>[69506-85-0]bip</strong> (0.20 mmol, 35.2 mg), NaOH (0.2 mmol, 8 mg) and 1.4-bdc (0.20 mmol, 38.0 mg) in distilled water (4 mL) was placed in a vial, heated to 110C for 3 d, and then cooled to room temperature over 24 h. Colorless block crystals of 1 were collected. Yield: 82% based on cadmium. Elemental analysis (%): calcd for C17H16N4O4Cd (Mr = 452.75): C 45.06, H 3.53, N 12.37; found: C 45.36, H 4.12, N12.81. IR (cm-1): 3417 (w), 3120 (m), 2945 (m), 2884 (w), 1610(s), 1565 (s), 1513 (s), 1379 (s), 1279 (m), 1027 (m), and 833 (m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With sodium hydroxide; In water; at 110℃; for 72h; | General procedure: A mixture of Cd(OAc)2.2H2O (0.2 mmol, 60 mg), 1,3-<strong>[69506-85-0]bip</strong> (0.20 mmol, 35.2 mg), NaOH (0.2 mmol, 8 mg) and 1.4-bdc (0.20 mmol, 38.0 mg) in distilled water (4 mL) was placed in a vial, heated to 110C for 3 d, and then cooled to room temperature over 24 h. Colorless block crystals of 1 were collected. Yield: 82% based on cadmium. Elemental analysis (%): calcd for C17H16N4O4Cd (Mr = 452.75): C 45.06, H 3.53, N 12.37; found: C 45.36, H 4.12, N12.81. IR (cm-1): 3417 (w), 3120 (m), 2945 (m), 2884 (w), 1610(s), 1565 (s), 1513 (s), 1379 (s), 1279 (m), 1027 (m), and 833 (m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With sodium hydroxide; at 110℃; for 72h; | A mixture of Cd(OAc)2.2H2O (0.2 mmol, 60 mg), 1,3-<strong>[69506-85-0]bip</strong> (0.20 mmol, 35.2 mg), NaOH (0.2 mmol, 8 mg) and 1.3-bdc (0.20 mmol, 38.0 mg) in distilled water (4 mL) was placed in a vial, heated to 110C for 3 d, and then cooled to room temperature over 24 h. Colorless block crystals of 3 were obtained. Yield: 76% based on cadmium. Elemental analysis (%): calcd for C17H18CdN4O5 (Mr = 470.75): C 43.33, H 3.82, N 11.89; found: C 43.28, H 3.77, N11.96. IR (cm-1): 3414 (bs), 3122 (w), 1601 (s), 1551 (s), 1435(w), 1232 (m), 1096 (m), 932 (w), 749 (s), and 622 (w). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With sodium hydroxide; at 110℃; for 72h; | General procedure: A mixture of Cd(OAc)2.2H2O (0.2 mmol, 60 mg), 1,3-<strong>[69506-85-0]bip</strong> (0.20 mmol, 35.2 mg), NaOH (0.2 mmol, 8 mg) and 1.3-bdc (0.20 mmol, 38.0 mg) in distilled water (4 mL) was placed in a vial, heated to 110C for 3 d, and then cooled to room temperature over 24 h. Colorless block crystals of 3 were obtained. Yield: 76% based on cadmium. Elemental analysis (%): calcd for C17H18CdN4O5 (Mr = 470.75): C 43.33, H 3.82, N 11.89; found: C 43.28, H 3.77, N11.96. IR (cm-1): 3414 (bs), 3122 (w), 1601 (s), 1551 (s), 1435(w), 1232 (m), 1096 (m), 932 (w), 749 (s), and 622 (w). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | at 120℃; for 72h;High pressure; Autoclave; | A mixture of 3,5-pdc (0.10 mmol,16.7 mg), 1,3-<strong>[69506-85-0]bip</strong> (0.10 mmol, 17.6 mg) and Zn(NO3)2.6H2O (0.10 mmol, 30.8 mg) in distilled water (15 mL) was placed in a Teflon-lined stainless steel vessel, heated to 120 C for 3 days, and then cooled to room temperature over 24 h. Colourless block crystals of 1 were obtained. Yield 51%. Anal calcd for C16H19N5O6Zn (Mr = 442.72): C, 43.38; H, 4.29; N, 15.81; found: C, 43.24; H, 3.96; N, 15.90%. IR(cm-1): 3455 (s), 3125 (m),2934 (w), 1668 (s), 1627 (s), 1530 (m), 1353(s),1247 (w), 1103 (s), 946 (w), 835 (w). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | at 120℃; for 72h;Autoclave; High pressure; | A mixture of 1,3-bdc (0.10 mmol,16.7 mg), 1,3-<strong>[69506-85-0]bip</strong> (0.10 mmol, 17.6 mg) and Cu(NO3)2 (0.10 mmol,24.1 mg) in distilled water (15 mL) was placed in a Teflon-lined stainless steel vessel, heated to 120 C for 3 d, and then cooled to room temperature over 24 h. Blue block crystals of the title compound were collected. Yield 71%. Anal calcd for C17H18CuN4O5 (Mr = 421.88):C, 48.35; H, 4.26; N, 13.27; found: C, 48.61; H, 4.04; N, 13.40%. IR (cm-1): 3433 (s),3120 (s),2928 (m),1612 (s),1557 (m),1396(m),1352 (s),1235 (w), 1096 (m), 733 (m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | In water; at 130℃; for 72h;Autoclave; High pressure; | General procedure: A solution of 4,4′-oxybis(benzoate) (0.10 mmol, 25.8 mg),1,3-bis(imidazol)propane (0.10 mmol, 17.6 mg) andCo(NO3)2·6H2O (0.10 mmol, 29.1 mg) in distilled water(15 mL) was placed in a Teflon-lined stainless steel vessel,heated to 130 C for 3 days and then cooled to roomtemperature over 24 h. The resulting solid was washed with methanol and dried under vacuum. |