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CAS No. : | 4663-99-4 | MDL No. : | MFCD00229426 |
Formula : | C7H7N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ANNOWMBWHHKGLN-UHFFFAOYSA-N |
M.W : | 165.15 | Pubchem ID : | 351759 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 40.43 |
TPSA : | 99.07 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) : | -8.3 cm/s |
Log Po/w (iLOGP) : | 0.06 |
Log Po/w (XLOGP3) : | -1.4 |
Log Po/w (WLOGP) : | -0.72 |
Log Po/w (MLOGP) : | -1.17 |
Log Po/w (SILICOS-IT) : | -0.35 |
Consensus Log Po/w : | -0.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.22 |
Solubility : | 99.5 mg/ml ; 0.603 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.18 |
Solubility : | 109.0 mg/ml ; 0.662 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.2 |
Solubility : | 10.5 mg/ml ; 0.0637 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.34 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | 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 |
---|---|---|
61% | With bromine; sodium hydroxide In water at 0 - 75℃; for 7.25 h; Schlenk technique; Inert atmosphere | The following Hofmann rearrangement was carried out according to a modified patent procedure.[39] Pyridine-3,5-dicarboxamide 45 (3.54 g, 21.4 mmol) was added to aqueous 4 M NaOH (18 mL). To this mixture was added a solution of bromine (2.65 mL, 8.27 g,51.9 mmol Br2) in aqueous 4 M NaOH (53 mL) at 0 °C dropwise over 15 min. The mixture was stirred at RT for 1 h until it turned to a clear yellow solution and was heated at 75 °C for 6 h. The now dark brown solution was washed with diethyl ether (50 mL) to remove by products and submitted to a continuous extraction with ethyl acetate (150 mL) for 3 d. Thes olvent evaporated in vacuo and pyridine-3,5-diamine 29 (1.43 g, 13.0 mmol, 61 percent) was obtained as a greenish brown solid (Rf = 0.14, CH2Cl2 / MeOH 10 : 1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With ammonia In dichloromethane; water at -10 - 20℃; for 1 h; Schlenk technique; Inert atmosphere | Pyridine-3,5-dicarboxamide 45 was synthesized according to a modified procedure by Carelli.[38] Dichloromethane was used as a cosolvent to increase the reacting surface and prevent foam formation that would occur in case of solid addition. Pyridine-3,5-dicarbonyldichloride 44 (1.61 g, 7.89 mmol) was dissolved in CH2Cl2 (10 mL) and added drop wise under vigorous at RT for 1 h, filtered through Celite and recrystallized in EtOH / H2O (50 : 50). Tan flakes of 45 (910 mg, 3.51 mmol, 70 percent) were obtained (Rf = 0, CH2Cl2 / MeOH 10 : 1, mp = 115 °C). |
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