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CAS No. : | 19842-07-0 | MDL No. : | MFCD09757479 |
Formula : | C7H10N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OQTNJLQWOVTCPV-UHFFFAOYSA-N |
M.W : | 122.17 | Pubchem ID : | 9812777 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.41 |
TPSA : | 38.91 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.02 cm/s |
Log Po/w (iLOGP) : | 1.46 |
Log Po/w (XLOGP3) : | 1.45 |
Log Po/w (WLOGP) : | 1.23 |
Log Po/w (MLOGP) : | 0.89 |
Log Po/w (SILICOS-IT) : | 1.41 |
Consensus Log Po/w : | 1.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.94 |
Solubility : | 1.41 mg/ml ; 0.0115 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.87 |
Solubility : | 1.64 mg/ml ; 0.0134 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.41 |
Solubility : | 0.474 mg/ml ; 0.00388 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.46 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
99% | at 20℃; for 75 h; Heating / reflux | 2-Amino-5-ethylpyridineDiethylzinc (24 mL of IM solution in hexane; 24 mmol) was added dropwise to a solution of 2-amino-5-bromopyridine (2.0 g, 11.6 mmol) and Pd(dppf)Cl2*CH2Cl2(225 mg, 0.28 mmol) in degassed dioxane (45 mL). The mixture was stirred at rt for 2 h, heated at reflux for 3 h and stirred at rt for 70 h under argon. The mixture was poured into NaCl (sat., aq.; 150 mL) and extracted with EtOAc (4x100 mL).The combined organic phases were washed with NaCl (sat., aq.; 100 mL), dried(Na2SO4) and concentrated. The residue was purified by chromatography(EtO Ac/heptane, then MeOH/EtOAc) to give the title compound. Yield: 1.40 g (99 percent).1H NMR (DMSO-d6, 400 MHz) δ 7.74 (s, IH), 7.25 (dd, IH), 6.40 (d, IH)5 5.67 (br. s, 2H), 2.39 (q, 2H), 1.10 (t, 3H). |
99% | at 20℃; for 75 h; Heating / reflux | Diethylzinc (24 mL of IM solution in hexane, 24 mmol) was added dropwise to a solution of 2-amino-5-bromopyridine (2.0 g, 11.6 mmol) and Pd(dppf)Cl2-CH2Cl2 (225 mg, 0.28 mmol) in degassed dioxane (45 mL). The mixture was stirred at rt for 2 h, then heated at reflux for 3 h and stirred at rt for 70 h under an argon atmosphere. The mixture was poured into NaCl (aq., sat.; 150 mL) and extracted with EtOAc (4x100 mL). The combined extracts were washed with NaCl (aq., sat.; 100 mL), dried (Na2SO4) and concentrated. The crude product was purified by chromatography (EtO Ac/heptane, then MeOH/EtOAc) to give the title compound (1.40 g, 99 percent).1H NMR (DMSO-d6, 400 MHz) δ 7.74 (s, IH), 7.25 (dd, IH)5 6.40 (d, IH), 5.67 (br. s, 2H), 2.39 (q, 2H), 1.10 (t, 3H). |