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CAS No. : | 24629-25-2 | MDL No. : | MFCD00004731 |
Formula : | C6H15NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VTQHAQXFSHDMHT-NTSWFWBYSA-N |
M.W : | 117.19 | Pubchem ID : | 2724027 |
Synonyms : |
H -Isoleucinol
|
Chemical Name : | (2S,3S)-2-Amino-3-methylpentan-1-ol |
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 34.83 |
TPSA : | 46.25 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) : | -6.76 cm/s |
Log Po/w (iLOGP) : | 1.91 |
Log Po/w (XLOGP3) : | 0.36 |
Log Po/w (WLOGP) : | 0.35 |
Log Po/w (MLOGP) : | 0.61 |
Log Po/w (SILICOS-IT) : | 0.2 |
Consensus Log Po/w : | 0.69 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.6 |
Solubility : | 29.8 mg/ml ; 0.254 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.9 |
Solubility : | 14.9 mg/ml ; 0.127 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.57 |
Solubility : | 31.3 mg/ml ; 0.267 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.47 |
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 |
---|---|---|
4.5 g | With lithium aluminium tetrahydride In tetrahydrofuran for 20 h; Reflux; Inert atmosphere | L-Isoleucinol 3: L-Isoleucinol was prepared following a reported procedure61 with slight modifications. Under nitrogen, 2.5 equiv of Lithium aluminium hydride (7.2 g, 0.19 mol) was stirred in dry THF (120 mL). Then L-isoleucine (10 g, 0.08 mol) was added in portions and the suspension was refluxed for 20 h. After cooling to room temperature, ethyl acetate was added and the reaction mixture was poured carefully to concentrated sodium hydroxide solution. The organic layer was extracted with water and dried with sodium sulphate. 4.5 g of yellow liquid isoleucinol was obtained after removing the solvents. The product was used without further purification. 1H NMR (400 MHz, CDCl3): δ 0.75-0.90 (6H, m), 1.01-1.17 (1H, m), 1.22-1.36 (1H, m), 1.37-1.50 (1H, m), 2.48 (2H, br s), 2.50-2.65 (1H, m), 3.19-3.29 (1H, m), 3.57 (1H, dd, J = 3.27, 10.64 Hz) ppm. |
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