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CAS No. : | 55570-60-0 | MDL No. : | MFCD09881173 |
Formula : | C8H7N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QPRRHZRNVVGWEX-UHFFFAOYSA-N |
M.W : | 145.16 | Pubchem ID : | 29249622 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.94 |
TPSA : | 51.8 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) : | -6.57 cm/s |
Log Po/w (iLOGP) : | 1.23 |
Log Po/w (XLOGP3) : | 0.86 |
Log Po/w (WLOGP) : | 1.22 |
Log Po/w (MLOGP) : | 0.66 |
Log Po/w (SILICOS-IT) : | 1.26 |
Consensus Log Po/w : | 1.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.95 |
Solubility : | 1.61 mg/ml ; 0.0111 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.53 |
Solubility : | 4.27 mg/ml ; 0.0294 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.95 |
Solubility : | 0.164 mg/ml ; 0.00113 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.5 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
81% | With hydrogenchloride; tin(II) chloride dihdyrate In methanol; water for 5 h; Reflux | g. 1,6-Naphthyridin-5-amine A solution of 5-azido-1,6-naphthyridine (3.2 g, 18.7 mmol) in MeOH (30 mL) was stirred at room temperature. SnCl2.2H2O (21 g, 93.6 mmol) was added to the mixture, followed by the addition of concentrated HCl (10 mL), then the mixture was refluxed for 5 h. The mixture was cooled to room temperature, and neutralized with sat. NaHCO3 to adjust the pH to 7-8. The mixture was filtered, and the aqueous phase was extracted with EtOAc (5*30 mL). The combined organic layers were dried with Na2SO4, filtered, and the solvent was removed under reduced pressure to yield 1,6-naphthyridin-5-amine as a pale yellow solid, which was used in the next step without further purification (2.20 g, yield 81percent). ESI MS: m/z 146 [M+11]+. 1H NMR (400 MHz, CDCl3) δ 8.91 (dd, 1J=1.6 Hz, 2J=4.8 Hz, 1H), 8.62 (d, J=8.0 Hz, 1H), 8.00 (d, J=6.0 Hz, 1H), 7.47 (dd, 1J=4.8 Hz, 2J=8.0 Hz, 1H), 7.09 (br, 2H), 6.98 (d, J=6.0 Hz, 1H). |
50% | With hydrogenchloride; tin(ll) chloride In methanol at 60℃; | A mixture of 5-azido- 1 ,6-naphthyridine (282 mg, 1.65 mmol) and concentrated hydrochloride (2 mL) in MeOH (10 mL) was stirred at room temperature, Stannous chloride dehydrate (1.56 g, 8.25 mmol) was added. The resulting mixture was heated to 60 °C and stirred for 4 hours. The solvent was removed, water was added and the aqueous was adjusted pH = 8 with a saturated solution of sodium bicarbonate, The aqueous was extracted with DCM (20 mL x 3), the combined organic phase was washed with brine, dried with sodium and concentrated to give 1,6-naphthyridin-5-amine (120 mg, 50percent) as a yellow solid. MS (ESI): m/z 146 [M+1]. ‘H NMR (400 MHz, CDC13) 9.07 (d, J= 6.8 Hz, 1H), 8.20 (d, J= 8.4 Hz, 1H), 8.14 (d, J 6.4 Hz, 1H), 7.44 (q,J= 4.0, 8.0 Hz, 2H), 7.31 (d,J 6.0 Hz,1H). |
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