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CAS No. : | 65505-24-0 | MDL No. : | MFCD14586757 |
Formula : | C12H17NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WKYZGTHZBSYUFI-UHFFFAOYSA-N |
M.W : | 207.27 | Pubchem ID : | 522171 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.42 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 61.45 |
TPSA : | 38.33 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.98 cm/s |
Log Po/w (iLOGP) : | 2.69 |
Log Po/w (XLOGP3) : | 3.64 |
Log Po/w (WLOGP) : | 2.35 |
Log Po/w (MLOGP) : | 2.51 |
Log Po/w (SILICOS-IT) : | 2.32 |
Consensus Log Po/w : | 2.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.38 |
Solubility : | 0.0856 mg/ml ; 0.000413 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.13 |
Solubility : | 0.0152 mg/ml ; 0.0000736 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.76 |
Solubility : | 0.0361 mg/ml ; 0.000174 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.75 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
Compounds of formula I may generate the following organoleptic amines: ... 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl anthranilic acid anthranilic acid phenylethyl ester* 2-methylamino-benzoic acid methyl ester* 6-methyltetrahydro-quinoline isobutyl N-methyl anthranilate (Z)-3-hexenyl-2-aminobenzoate* |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
24% | With sodium tris(acetoxy)borohydride In water; acetonitrile at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | With potassium carbonate In acetone at 220℃; Microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 220 °C / Microwave irradiation 2: 625 °C / Pyrolysis |
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