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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
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Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 154667-96-6 | MDL No. : | MFCD16664597 |
Formula : | C13H15N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IAXXIFPEUHKYRY-UHFFFAOYSA-N |
M.W : | 185.27 | Pubchem ID : | 17827987 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.23 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 61.24 |
TPSA : | 26.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.34 cm/s |
Log Po/w (iLOGP) : | 2.38 |
Log Po/w (XLOGP3) : | 2.95 |
Log Po/w (WLOGP) : | 2.93 |
Log Po/w (MLOGP) : | 3.12 |
Log Po/w (SILICOS-IT) : | 3.11 |
Consensus Log Po/w : | 2.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.24 |
Solubility : | 0.106 mg/ml ; 0.000571 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.16 |
Solubility : | 0.129 mg/ml ; 0.000694 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.55 |
Solubility : | 0.00516 mg/ml ; 0.0000279 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.35 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P261-P264-P270-P271-P273-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 | UN#: | 3259 |
Hazard Statements: | H302-H315-H318-H335-H412 | Packing Group: | Ⅲ |
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 |
---|---|---|
Stage #1: 1-(2-naphthyl)-1-propanone With ammonium acetate; sodium cyanoborohydride In methanol at 23℃; for 24h; Stage #2: With hydrogenchloride In methanol; water Stage #3: With potassium hydroxide In water | ||
With methanol; ammonium acetate; sodium cyanoborohydride at 23℃; for 24h; | 2-Methyl-N-[1-(2-naphthyl)propyl]benzamide (14). To a solution of ketone 12 (2.1 g, 11.4 mmol) in MeOH (50 mL) was added ammonium acetate (8.8 g, 0.11 mol) and NaBH3CN (528 mg, 8.0 mmol) at 23° C. and was stirred for 24 h. Conc. HCl was added until pH<2, and the solvent was removed under reduced pressure. The residue was taken up in water (15 mL) and extracted once with Et2O. The aqueous layer was brought to pH>12 with solid KOH and extracted with CH2Cl2. The organic layers were dried over Na2SO4 and concentrated under reduced pressure to give amine 13 as crude compound, MS (EI): m/z 185.20 [M]+. HRMS (EI), calcd for C13H15N 185.1204, found [M]+ 185.1206. The general coupling procedure was carried out with amine 13 (50 mg, mmol) and o-toluic acid (37.5 mg, mmol) to give inhibitor 14 (21 mg, 2 steps 26%) as a white solid, Rf=0.25 (hexane:EtOAc=3:1). 1HNMR (300 MHz,CDCl3): δ 7.84-7.78(m, 4H), 7.49-7.44 (m, 3H), 7.35-7.26 (m, 2H), 7.20-7.14 (m, 2H), 6.12 (d,1H, J=8.4 Hz), 5.28-5.20 (m, 1H), 2.39 (s, 3H), 2.04-1.95 (m, 2H), 0.99 (t, 3H, J=7.2 Hz). 13C NMR (75 MHz, CDCl3): δ 169.4, 139.4, 136.6, 136.0, 133.3, 132.7, 130.9, 129.8, 128.5, 127.8, 127.6, 126.5, 126.2, 125.8, 125.7, 125.3, 124.7, 55.2, 29.1, 19.7, 10.9. MS (EI): m/z 303.25 [M]+. HRMS (EI), calcd for C21H21NO 303.1623, found [M]+ 303.1624. |