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CAS No. : | 128942-65-4 | MDL No. : | MFCD11501291 |
Formula : | C18H21NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UCHSAEZQABWFFN-UHFFFAOYSA-N |
M.W : | 283.37 | Pubchem ID : | 15113386 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 88.16 |
TPSA : | 21.7 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 3.33 |
Log Po/w (XLOGP3) : | 3.19 |
Log Po/w (WLOGP) : | 2.75 |
Log Po/w (MLOGP) : | 2.66 |
Log Po/w (SILICOS-IT) : | 3.51 |
Consensus Log Po/w : | 3.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.83 |
Solubility : | 0.0418 mg/ml ; 0.000147 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.32 |
Solubility : | 0.137 mg/ml ; 0.000482 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.49 |
Solubility : | 0.000919 mg/ml ; 0.00000324 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.97 |
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: |
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* 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 |
---|---|---|
With sulfuric acid In dichloromethane for 12h; Ambient temperature; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
25% | With sulfuric acid In dichloromethane for 1h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid; zinc 1) CH2Cl2, 1 h, r.t., 2) MeOH, 12 h, r.t.; Yield given. Multistep reaction; | ||
Multi-step reaction with 2 steps 1: NaBH4 / 3 h / Ambient temperature 2: 98percent H2SO4 / CH2Cl2 / 12 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: NaBH4 / methanol; H2O / 1 h / Ambient temperature 2: methanol / Ambient temperature 3: NaBH4 / 3 h / Ambient temperature 4: 98percent H2SO4 / CH2Cl2 / 12 h / Ambient temperature | ||
Multi-step reaction with 3 steps 1: NaBH4 / methanol; H2O / 1 h / Ambient temperature 2: methanol / Ambient temperature 3: 98percent H2SO4 / CH2Cl2 / 1 h / Ambient temperature | ||
Multi-step reaction with 3 steps 1: NaBH4 / methanol; H2O / 1 h / Ambient temperature 2: methanol / Ambient temperature 3: 1) 98percent H2SO4, 2) Zn / 1) CH2Cl2, 1 h, r.t., 2) MeOH, 12 h, r.t. |
Multi-step reaction with 4 steps 1: NaBH4 / methanol; H2O / 1 h / Ambient temperature 2: methanol / 0.83 h / Ambient temperature 3: NaBH4 / 3 h / Ambient temperature 4: 98percent H2SO4 / CH2Cl2 / 12 h / Ambient temperature | ||
Multi-step reaction with 3 steps 1: NaBH4 / methanol; H2O / 1 h / Ambient temperature 2: methanol / 0.83 h / Ambient temperature 3: 98percent H2SO4 / CH2Cl2 / 1 h / Ambient temperature | ||
Multi-step reaction with 3 steps 1: NaBH4 / methanol; H2O / 1 h / Ambient temperature 2: methanol / 0.83 h / Ambient temperature 3: 1) 98percent H2SO4, 2) Zn / 1) CH2Cl2, 1 h, r.t., 2) MeOH, 12 h, r.t. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With trifluoroacetic acid for 44h; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | Stage #1: 2-methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline With sec.-butyllithium In diethyl ether; toluene; pentane at -78 - 0℃; for 1h; Inert atmosphere; Stage #2: chlorobenzene In diethyl ether; toluene; pentane at -78 - 20℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With perchloric acid In dichloromethane at -10 - 55℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: benzene / 3 h / Dean-Stark; Reflux 2: perchloric acid / dichloromethane / 2 h / -10 - 55 °C |
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