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CAS No. : | 3718-88-5 | MDL No. : | MFCD00012857 |
Formula : | C7H9ClIN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PYFDZOCGFHIRST-UHFFFAOYSA-N |
M.W : | 269.51 | Pubchem ID : | 2723861 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 53.8 |
TPSA : | 26.02 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) : | -5.75 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.09 |
Log Po/w (WLOGP) : | 2.4 |
Log Po/w (MLOGP) : | 2.76 |
Log Po/w (SILICOS-IT) : | 2.42 |
Consensus Log Po/w : | 2.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.84 |
Solubility : | 0.0393 mg/ml ; 0.000146 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.3 |
Solubility : | 0.134 mg/ml ; 0.000496 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.4 |
Solubility : | 0.107 mg/ml ; 0.000398 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.56 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
35.9% | Stage #1: With hydrazine hydrate In ethanol at 60 - 70℃; for 2.83333 h; Stage #2: With hydrogenchloride In water for 0.5 h; |
2.0 g (5.6 mmol) of (A) and 20mL of absolute ethanol was added. After heating to 60 ° C, a solution of hydrazine hydrate in ethanol (0.42 g, 8.4 mmol of hydrazine hydrate dissolved in 3 mL of absolute ethanol) was gradually added dropwise with stirring. Heat stirring reaction 20min. A yellow precipitate generated. Stirring was stopped. 70° C water bath maintained 2.5h. Cooled to RT and precipitated a lot of yellow. The reaction mixture was acidified by adding 4 mL of 1 mol / L hydrochloric acid solution to the reaction bottle. Stirring 30min. Filtration. Washing the filter residue with a small amount of water; The filtrates were combined. Evaporated to dryness under reduced pressure. Vacuum drying to obtain 0.539 g of a yellow solid (B), yield 35.9percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With triethylamine In dichloromethane at 20℃; for 1.5 h; | A suspension of 3-iodobenzylamine hydrochloride (4.95 g, 18.4 mrnol) in dichloromethane (100 mL) was treated with trieihylamine (3.1 mL, 22 mmol) and di-tert-butyl dicarbonate (4.40 g, 20 mmol) artid the resulting solution stirred at room temperature for 1.5 hours. The reaction fixture was then washed with 2M hydrochloric acid (30 mL), water (30 mL), cried over sodium sulfate and concentrated in vacuo to afford the title compound as a colourless solid in quantitative yield, 6.43 g. HNMR (400MHz, CDCI3) 8 : 1.46 (9H, s), 4.21-4. SO (2H, m), 4. 79-4. 89 (1 H, bs), 7.06 (1H, dd), 7.25 (1H, d), 7.60 (1H, d), 7.63 (1H, s); LRMS ESl m/z 332 [M-H]- |
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