Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 15356-74-8 | MDL No. : | |
Formula : | C11H16O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IMKHDCBNRDRUEB-UHFFFAOYSA-N |
M.W : | 180.24 | Pubchem ID : | 27209 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.73 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.35 |
TPSA : | 26.3 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) : | -5.87 cm/s |
Log Po/w (iLOGP) : | 2.29 |
Log Po/w (XLOGP3) : | 2.16 |
Log Po/w (WLOGP) : | 2.44 |
Log Po/w (MLOGP) : | 2.37 |
Log Po/w (SILICOS-IT) : | 2.77 |
Consensus Log Po/w : | 2.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.32 |
Solubility : | 0.866 mg/ml ; 0.0048 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.34 |
Solubility : | 0.815 mg/ml ; 0.00452 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.62 |
Solubility : | 0.436 mg/ml ; 0.00242 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.21 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
220 mg | With chromium(VI) oxide;Acidic conditions; | DA was synthesized by protocol followed by previous report of Schihiko et al. [32]. In brief, 1 mol of beta-Ionone (Alfa Aesar, 96%) and 2 mol of m-chloroperoxybenzoic acid (SRL, pure 55-75%) were dissolved in 10 ml of dichloromethane (DCM). The mixture was maintained at 2-5 C for 24 h with continuous stirring (Scheme 1).The product was purified by adding sodium thiosulfate to remove excess of acid. The product was subsequently subjected to alkaline hydrolysis to obtain benzofuranol which was further oxidized with chromic anhydride to a substance that was purified by flash chromatography (CH2Cl2/MeOH 15:1) yielded DA (220 mg, 85%) as a waxy solid. The products obtained were characterized by spectroscopic methods such as FTIR, 1H NMR, 13C NMR and elemental analysis and have been matched by previously reported samples [26]. 1H NMR(500 MHz, DMSO-d6), delta 5.75 (s, 1H, CH, alkenes), 1.65 (m, 2H, CH2),1.50 (s, 3H, CH3), 1.37 (m, 1H, CH2), 1.35 (m, 1H, CH2), 1.22 (s, 3H,CH3), and 1.18 (s, 3H, CH3). 13C NMR (500 MHz, DMSO-d6), delta 19.5,23.3, 23.2, 29.6, 37.3, 40.6, 41.4, 86.6, 112.3, 172.0, and 182.8. Anal.Calcd for C35H54O5: C, 75.77; H, 9.81; O, 14.42. Found: C, 75.71; H,9.90; O, 14.41 |