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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 4107-65-7 | MDL No. : | MFCD00001786 |
Formula : | C9H9NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RYRZSQQELLQCMZ-UHFFFAOYSA-N |
M.W : | 163.17 | Pubchem ID : | 77750 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.14 |
TPSA : | 42.25 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) : | -6.16 cm/s |
Log Po/w (iLOGP) : | 2.13 |
Log Po/w (XLOGP3) : | 1.6 |
Log Po/w (WLOGP) : | 1.58 |
Log Po/w (MLOGP) : | 0.83 |
Log Po/w (SILICOS-IT) : | 1.8 |
Consensus Log Po/w : | 1.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.1 |
Solubility : | 1.3 mg/ml ; 0.00799 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.1 |
Solubility : | 1.3 mg/ml ; 0.00797 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.73 |
Solubility : | 0.305 mg/ml ; 0.00187 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.62 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 | UN#: | 3439 |
Hazard Statements: | H301+H311+H331-H315-H319 | Packing Group: | Ⅲ |
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 |
---|---|---|
96% | Stage #1: With decylthiol; potassium <i>tert</i>-butylate In N,N-dimethyl-formamide at 110℃; for 1 h; Inert atmosphere Stage #2: With hydrogenchloride In waterCooling with ice |
A mixture of 1-decanethiol (6.41 g, 36.77 mmol) in N,N-dimethylformamide (50 mL) was cooled to 5-10 °C under nitrogen atmosphere. When the internal temperature was below 10 °C, solid KOtBu (5.16 g, 45.96 mmol) was added in one portion after 10 min, the reaction mass was allowed to warm to 20-25 °C. After 15 min, 2,4-dimethoxybenzonitrile (5.00 g, 30.64 mmol) was added and the reaction was heated to 110 °C for 60 min. TLC analysis (petroleum ether/ethyl acetate 1:1 as mobile phase) showed complete reaction. The mixture was allowed to cool to 20-25 °C and then poured into ice water (150 mL). To the flask was added 1 N HCl dropwise to bring the pH to 1 followed by the addition of water (150 mL). The aqueous phase was extracted with ethyl acetate (3 * 100 mL), and the combined organic extracts were washed with (2 * 100 mL) saturated brine and dried over Na2SO4. The solvent was removed under vacuum to give a free flowing solid. To this solid was added 100 mL heptane and stirred for 60 min. The solid obtained was filtered off and washed with 50 mL heptane to give 2-hydroxy-4-methoxybenzonitrile (7) as a grey solid (4.39 g, 96percent); mp 174-175 °C (lit. [8] : 169-172 °C); IR (KBr) νmax (cm-1): 3213 (OH), 2226 (CN), 1601, 1595, 1514, 1465, 1449, 1435, 1379, 1323, 1277, 1211, 1169, 1103, 1026, 829, 800; 1H NMR (400 MHz, DMSO-d6): δ 11.08 (br s, 1H, OH), 7.51 (d, 1H, J = 8.4 Hz, H-6), 6.56-6.47 (m, 2H, H-3, H-5), 3.77 (s, 3H, OCH3); 13C NMR (100 MHz, DMSO-d6): δ 164.0, 161.9, 134.4, 117.4, 106.7, 101.0, 91.2, 55.5; HRMS m/z calcd for C8H7NO2 149.0477 [M] found 149.0474. |
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