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CAS No. : | 53112-33-7 | MDL No. : | MFCD00267618 |
Formula : | C10H14ClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZNQJFIFFHMOZQQ-UHFFFAOYSA-N |
M.W : | 183.68 g/mol | Pubchem ID : | 45259959 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.65 |
TPSA : | 3.24 Ų |
GI absorption : | Low |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.58 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.59 |
Log Po/w (WLOGP) : | 1.94 |
Log Po/w (MLOGP) : | 2.39 |
Log Po/w (SILICOS-IT) : | 2.36 |
Consensus Log Po/w : | 1.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.98 |
Solubility : | 0.192 mg/ml ; 0.00105 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.31 |
Solubility : | 0.906 mg/ml ; 0.00493 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.93 |
Solubility : | 0.216 mg/ml ; 0.00118 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.46 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501 | UN#: | |
Hazard Statements: | H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
95% | Stage #1: methanol; 1,2,3,4-tetrahydroisoquinoline With Ag/TiO2 at 25℃; for 10h; UV-irradiation; Stage #2: With hydrogenchloride In diethyl ether at 25℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75.5 mg | With hydrogen; tris(2,6-difluorophenyl)borane triethylphosphine oxide In chloroform at 70℃; for 48h; Autoclave; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0 °C / Sealed tube 1.2: 1 h / 20 - 80 °C / Sealed tube 2.1: tris(2,6-difluorophenyl)borane triethylphosphine oxide; oxalyl dichloride / chloroform / Sealed tube; Inert atmosphere; Glovebox 3.1: hydrogen; tris(2,6-difluorophenyl)borane triethylphosphine oxide / chloroform / 48 h / 70 °C / 60006 Torr / Autoclave |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tris(2,6-difluorophenyl)borane triethylphosphine oxide; oxalyl dichloride / chloroform / Sealed tube; Inert atmosphere; Glovebox 2: hydrogen; tris(2,6-difluorophenyl)borane triethylphosphine oxide / chloroform / 48 h / 70 °C / 60006 Torr / Autoclave |
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