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CAS No. : | 58677-05-7 | MDL No. : | MFCD00115547 |
Formula : | C10H13NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OROMVXLWBWNXIW-UHFFFAOYSA-N |
M.W : | 179.22 | Pubchem ID : | 12327280 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.9 |
TPSA : | 52.32 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) : | -5.31 cm/s |
Log Po/w (iLOGP) : | 2.14 |
Log Po/w (XLOGP3) : | 2.93 |
Log Po/w (WLOGP) : | 1.76 |
Log Po/w (MLOGP) : | 1.94 |
Log Po/w (SILICOS-IT) : | 1.8 |
Consensus Log Po/w : | 2.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.94 |
Solubility : | 0.205 mg/ml ; 0.00115 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.69 |
Solubility : | 0.0366 mg/ml ; 0.000204 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.9 |
Solubility : | 0.223 mg/ml ; 0.00124 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.58 |
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 |
---|---|---|
80% | With hydrogenchloride In ethanol | a 2-Amino-5-methyl-benzoic Acid Ethyl Ester (Compound of Formula VII) As in scheme 1 step 1 (according to S. P. Acharya and J. B. Hynes, J. Heterocyclic Chem., 1975, 12, 1283) from 2-amino-5-methylbenzoic acid, ethanol and HCl gas to afford the product. Yield: 80percent. White solid, m/z (ISP) 178 (M-H) |
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