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CAS No. : | 160388-54-5 | MDL No. : | MFCD07187900 |
Formula : | C10H9N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DJXUEFGFCMIONN-UHFFFAOYSA-N |
M.W : | 203.20 | Pubchem ID : | 3159714 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.73 |
TPSA : | 68.01 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) : | -7.01 cm/s |
Log Po/w (iLOGP) : | 1.12 |
Log Po/w (XLOGP3) : | 0.74 |
Log Po/w (WLOGP) : | 1.02 |
Log Po/w (MLOGP) : | 1.02 |
Log Po/w (SILICOS-IT) : | 0.68 |
Consensus Log Po/w : | 0.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.91 |
Solubility : | 2.5 mg/ml ; 0.0123 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.75 |
Solubility : | 3.64 mg/ml ; 0.0179 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.34 |
Solubility : | 0.931 mg/ml ; 0.00458 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.54 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
(173-2) 4-(1H-1,2,4-Triazol-1-ylmethyl)benzoic acid was obtained from the compound of Example 173-1 in a similar manner to Example 16. 1H NMR (DMSO-d6, 400 MHz) δ 12.95 (brs, 1H), 8.69 (s, 1H), 8.01 (s, 1H), 7.92 (d, 2H, J=8.3 Hz), 7.34 (d, 2H, J=8.3 Hz), 5.51 (s, 2H). | ||
(173-2) 4-(1H-1,2,4-Triazol-1-ylmethyl)benzoic acid was obtained from the compound of Example 173-1 in a similar manner to Example 16. 1H NMR (DMSO-d6, 400MHz) δ 12.95 (brs, 1H), 8.69 (s, 1H), 8.01 (s, 1H), 7.92 (d, 2H, J=8.3Hz), 7.34 (d, 2H, J=8.3Hz), 5.51 (s, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(173-4) The title compound was obtained from the compound of Example 173-3 in a similar manner to Example 18-3. 1H NMR (CDCl3, 400 MHz) δ 8.13 (s, 1H), 8.01 (s, 1H), 7.86 (d, 1H, J=2.2 Hz), 7.82 (d, 2H, J=8.3 Hz), 7.47 (d, 1H, J=8.3 Hz), 7.40 (dd, 1H, J=8.3, 2.2 Hz), 7.32 (d, 2H, J=8.3 Hz), 7.20 (d, 1H, J=15.8 Hz), 7.11 (dd, 1H, J=2.4, 1.7 Hz), 6.75 (dd, 1H, J=4.1, 1.7 Hz), 6.33 (dt, 1H, J=15.8, 6.0 Hz), 6.23 (dd, 1H, J=4.1, 2.4 Hz), 5.43 (s, 2H), 5.22 (dd, 2H, J=6.0, 1.5 Hz), 3.86 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | In water; at 100 - 140℃; for 90.0h;Autoclave; | A mixture of HL (20.3 mg, 0.10 mmol), CuCl2.2H2O (17.0 mg, 0.10 mmol), l,10-phenanthroline (19.8 mg, 0.10 mmol) and N,N-dimethylformamide (DMF)/H2O (2:3, v/v), which were sealed in a 10 mL Teflon-lined stainless steel autoclave. The mixture has been heated at 140 C for 10 h and cooled to 100 C at a rate of 5 C h-1. Upon being held at 100 C for 72 h, the system was cooled to room temperature at a rate of 5 C h-1. The resulting solution was filtered and transfered in the vial for seven days. Blue triangular shape crystals were isolated and washed with EtOH repeatedly. (Yield: 75%, based on HL). 1H NMR (400 MHz, DMSO-d6): δ 9.455(s, 1H, -HCO), 8.682 (s, 1H, CH), 8.602 (d, 2H, -C5H3N), 8.068 (d, 2H, -C5H3N), 8.024 (s, 1H, CH), 7.924 (d, 2H, p-C6H4), 7.618 (d, 2H, -C6H2), 7.307 (t, 2H, -C5H3N), 7.286 (d, 2H, p-C6H4), 5.018 (s, 2H, CH2). IR (KBr pellet, cm-1): 3441 (b), 1628 (s), 1594 (s), 1382 (m), 1018 (m), 852 (m), 723 (m), 678 (m) (Fig. S1). Elemental analysis calculated for C23H17CuN5O4: C 56.22%, H 3.46%, N 14.26%; found: C 56.15%, H 3.60%, N 14.19%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water; at 120℃; for 72.0h;Autoclave; | General procedure: A mixture of HL (20.3 mg, 0.10 mmol) and CuCl2·2H2O (17.0 mg, 0.10 mmol) was dissolved in distilled H2O (3 mL), which were sealed in a 10 mL Teflon-lined stainless steel autoclave. The mixture was heated at 140 C for 72 h, cooled to 100 C at a rate of 5 C h-1, and held at this temperature for 10 h. Then, it was cooled to room temperature at a rate of 5 C h-1. Purple lump crystals were isolated in 45% yield (based on HL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water; at 90℃; for 72.0h;Autoclave; | A mixture of HL (20.3 mg, 0.10 mmol) and CuCl2·2H2O (17.0 mg, 0.10 mmol) was dissolved in distilled H2O (3 mL), which were sealed in a 10 mL Teflon-lined stainless steel autoclave. The mixture was heated at 140 C for 72 h, cooled to 100 C at a rate of 5 C h-1, and held at this temperature for 10 h. Then, it was cooled to room temperature at a rate of 5 C h-1. Purple lump crystals were isolated in 45% yield (based on HL). 1H NMR (400 MHz, DMSO-d6): δ 8.650 (s, 1H, CH), 8.004 (s, 1H, CH), 7.933 (d, 2H, p-C6H4), 7.331 (d, 2H, p-C6H4), 5.540 (s, 2H, CH2). IR (KBr pellet, cm-1): 3455 (b), 1608 (s), 1562 (m), 1371 (s), 1288 (m), 1119 (m), 736 (m), 674 (m) (Fig. S1). Elemental analysis calculated for C20H16CuN6O4: C 51.29%, H 3.41%, N 17.95%; found: C 51.11%, H 3.74%, N 17.80%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | In water; at 180℃; for 72.0h;Autoclave; | General procedure: A mixture of HL (20.3 mg, 0.10 mmol) and CuCl2·2H2O (17.0 mg, 0.10 mmol) was dissolved in distilled H2O (3 mL), which were sealed in a 10 mL Teflon-lined stainless steel autoclave. The mixture was heated at 140 C for 72 h, cooled to 100 C at a rate of 5 C h-1, and held at this temperature for 10 h. Then, it was cooled to room temperature at a rate of 5 C h-1. Purple lump crystals were isolated in 45% yield (based on HL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
10% | In water; at 140 - 180℃; for 72.0h;Autoclave; | General procedure: A mixture of HL (20.3 mg, 0.10 mmol) and CuCl2·2H2O (17.0 mg, 0.10 mmol) was dissolved in distilled H2O (3 mL), which were sealed in a 10 mL Teflon-lined stainless steel autoclave. The mixture was heated at 140 C for 72 h, cooled to 100 C at a rate of 5 C h-1, and held at this temperature for 10 h. Then, it was cooled to room temperature at a rate of 5 C h-1. Purple lump crystals were isolated in 45% yield (based on HL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water; at 140℃; for 72.0h;Autoclave; | General procedure: A mixture of HL (20.3 mg, 0.10 mmol) and CuCl2·2H2O (17.0 mg, 0.10 mmol) was dissolved in distilled H2O (3 mL), which were sealed in a 10 mL Teflon-lined stainless steel autoclave. The mixture was heated at 140 C for 72 h, cooled to 100 C at a rate of 5 C h-1, and held at this temperature for 10 h. Then, it was cooled to room temperature at a rate of 5 C h-1. Purple lump crystals were isolated in 45% yield (based on HL). |
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