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CAS No. : | 956003-79-5 | MDL No. : | MFCD07644623 |
Formula : | C9H5BrClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RRKXGHIWLJDUIU-UHFFFAOYSA-N |
M.W : | 242.50 | Pubchem ID : | 46839903 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.45 |
TPSA : | 12.89 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.35 cm/s |
Log Po/w (iLOGP) : | 2.25 |
Log Po/w (XLOGP3) : | 3.42 |
Log Po/w (WLOGP) : | 3.65 |
Log Po/w (MLOGP) : | 2.85 |
Log Po/w (SILICOS-IT) : | 3.76 |
Consensus Log Po/w : | 3.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.11 |
Solubility : | 0.0186 mg/ml ; 0.0000768 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.37 |
Solubility : | 0.103 mg/ml ; 0.000426 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.17 |
Solubility : | 0.00162 mg/ml ; 0.00000668 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.48 |
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 |
---|---|---|
44% | With sodium tetrahydroborate; palladium 10% on activated carbon In 2-methyltetrahydrofuran; methanol at 25℃; for 1.16667 h; Inert atmosphere | A one-necked glass flask was charged with 12 (1.20 g, 4.95 mmol, 1.0equiv), 2-methyltetrahydrofuran (10 mL), and MeOH (10 mL), andthen N 2 gas was bubbled through the mixture. Under an inert atmo-sphere, 10percent Pd/C (530 mg, 0.5 mmol, 0.1 equiv) was added followed by careful addition of NaBH 4 (206 mg, 5.45 mmol, 1.1 equiv). The flaskwas closed by a gas bubbler filled with silicon oil. The mixture wasstirred for 70 min at 25 °C (longer reaction times resulted in an exten-sive formation of over-reduced products such as 1,2,3,4-tetrahy-droisoquinoline and 8-chloro-1,2,3,4-tetrahydroisoquinoline), andthen quenched with glacial AcOH (500 μL, 8.74 mmol, 1.75 equiv).The mixture was then stirred for another 10 min, followed by filtra-tion through Celite. The cake was washed with MeOH and CH 2 Cl 2 . Thefiltrate was evaporated and the residue was purified by flash chroma-tography (silica gel, hexane–EtOAc, 93:7), which afforded off-whitecrystals.Yield: 360 mg (44percent); mp 50–55 °C.IR (ATR): 1620, 1553, 1429, 1379, 1300, 1204, 1038, 970, 827, 748,686, 634, 534 cm –1 .1 H NMR (400 MHz, CDCl 3 ): δ = 9.66 (s, 1 H), 8.60 (d, J = 5.7 Hz, 1 H),7.73 (d, J = 7.9 Hz, 1 H), 7.69–7.56 (m, 3 H).13 C NMR (100 MHz, CDCl 3 ): δ = 149.4, 143.8, 137.1, 132.5, 130.3,127.5, 125.6, 125.7, 120.1. |