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CAS No. : | 72954-91-7 | MDL No. : | MFCD28126643 |
Formula : | C10H15Cl2N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VCBGQWZZQKYLLK-UHFFFAOYSA-N |
M.W : | 220.10 | Pubchem ID : | 67124518 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 60.51 |
TPSA : | 26.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.22 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.41 |
Log Po/w (WLOGP) : | 3.47 |
Log Po/w (MLOGP) : | 3.33 |
Log Po/w (SILICOS-IT) : | 2.75 |
Consensus Log Po/w : | 2.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.56 |
Solubility : | 0.0603 mg/ml ; 0.000274 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.64 |
Solubility : | 0.0509 mg/ml ; 0.000231 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.53 |
Solubility : | 0.0656 mg/ml ; 0.000298 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
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 |
---|---|---|
Intermediate 18 (200 mg, 0.724 mmol), l-(4-chlorophenyl)-2- methylpropan-1 -amine hydrochloride (159 mg, 0.724 mmol) and HOBT (111 mg, 0.724 mmol) in CH2C12 (4.0 ml) were reacted with EDC (277 mg, 1.448 mmol) and triethylamine (0.101 ml, 0.724 mmol) at rt. The reaction was aged at rt until complete, and concentrated. The reaction mixture was dissolved in THF and water (3:1 v/v), and treated with j>-toluenesulfonic acid. When the reaction was complete, the mixture was concentrated. The resulting product was purified on a silica gel column by elution with 0 to 100% EtOAc hexanes to afford the title compound. HPLC/MS: 398.3/400.1 (M+l); Rt = 1.21 min (LC-2). |
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