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CAS No. : | 4740-24-3 | MDL No. : | MFCD00002536 |
Formula : | C11H15NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YCCRFDDXAVMSLM-UHFFFAOYSA-N |
M.W : | 193.24 | Pubchem ID : | 95946 |
Synonyms : |
|
Chemical Name : | 4-(Butylamino)benzoic acid |
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 57.13 |
TPSA : | 49.33 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) : | -5.09 cm/s |
Log Po/w (iLOGP) : | 2.07 |
Log Po/w (XLOGP3) : | 3.37 |
Log Po/w (WLOGP) : | 2.41 |
Log Po/w (MLOGP) : | 1.13 |
Log Po/w (SILICOS-IT) : | 1.96 |
Consensus Log Po/w : | 2.19 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.15 |
Solubility : | 0.137 mg/ml ; 0.000711 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.08 |
Solubility : | 0.0159 mg/ml ; 0.0000824 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.43 |
Solubility : | 0.0723 mg/ml ; 0.000374 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.18 |
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 |
---|---|---|
88% | With 2-picoline borane complex In methanol at 20℃; | 4-(Butylamino)benzoic Acid (Compound 3) Compound 2 (about 3 mmol) was dissolved in 15 mL of methanol with R-picoline-borane (1.1 mol equiv) and butanal (1.1 mol equiv). The mixture was stoppered with a vent needle and stirred overnight at room temperature. After 16-24 hours, solvent was removed in vacuo, 10 mL 1 M HCl was added to the flask, and the mixture was stirred at room temperature for an additional 30 minutes. The pH was adjusted to neutral using NaHCO3, and the intermediate product was extracted with ethyl acetate (2*60 mL). The organic layer was washed with brine (1*45 mL), dried with magnesium sulfate, filtered, removed in vacuo, and subsequently purified via column chromatography with 30percent ethyl acetate in hexane to yield compound 3 (88percent) as a white powder. 1H NMR (500 MHz) (CD3OD): δ 7.92 (d, J=8.8 Hz, 2H), 6.55 (d, J=8.8 Hz, 2H), 3.18 (t, J=7.2 Hz, 2H), 1.63 (m, 2H), 1.44 (m, 2H), 0.97 (t, J=7.4 Hz, 3H). 13C NMR (125 MHz) (CD3OD): δ 172.6, 153.1, 132.7, 117.3, 111.6, 43.4, 31.7, 20.5, 14.1. |
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