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CAS No. : | 63076-51-7 | MDL No. : | MFCD01074541 |
Formula : | C5H11BO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VTTDFSNKIMAQTB-UHFFFAOYSA-N |
M.W : | 113.95 | Pubchem ID : | 2734327 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 33.17 |
TPSA : | 40.46 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) : | -6.29 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.99 |
Log Po/w (WLOGP) : | 0.4 |
Log Po/w (MLOGP) : | -0.16 |
Log Po/w (SILICOS-IT) : | -0.86 |
Consensus Log Po/w : | 0.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.1 |
Solubility : | 8.96 mg/ml ; 0.0787 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.43 |
Solubility : | 4.25 mg/ml ; 0.0373 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.13 |
Solubility : | 153.0 mg/ml ; 1.35 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.85 |
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 |
---|---|---|
81% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; palladium diacetate; potassium carbonate In toluene for 2h; Reflux; Inert atmosphere; | 12 EXAMPLE 12: 6-CYCLOPENTYL-2-METHYL-2,3-DIHYDRO-1H-INDEN-1-ONE The title compound was prepared, following the general procedure C as described in Example 1. 6-Bromo-2-methyl-2,3-dihydro-1H-inden-1-one (2.00 g, 8.89 mmol), cyclopentylboronic acid (2.03 g, 17.8 mmol), potassium carbonate (3.68 g, 26.7 mmol), palladium (II) acetate (0.080 g, 0.355 mmol) and 1,1′-bis(diphenylphosphino)ferrocene (dppf ligand; 0.246 g, 0.444 mmol) in toluene (20 mL) were reacted at reflux under argon atmosphere for 2 h followed by distillation through Kugelrohr (140° C./0.15 mbar) to give 6-cyclopentyl-2-methyl-2,3-dihydro-1H-inden-1-one as a colorless liquid (0.50 g, 26% yield). Odor description: fruity fatty floral, peachy, green rosy. 1H NMR (300 MHz, CDCl3): =7.63 (s, 1H), 7.48 (d, J=7.8 Hz, 1H), 7.35 (d, J=7.8 Hz, 1H), 3.35 (dd, J=18.0, 9.0 Hz, 1H), 2.98-3.10 (m, 1H), 2.64-2.73 (m, 2H), 2.07-2.09 (m, 2H), 1.58-1.81 (m, 6H), 1.30 (d, J=7.5 Hz, 3H) ppm; 13C NMR (75 MHz, CDCl3): δ=209.7 (s), 151.2 (s), 146.2 (s), 136.4 (s), 134.4 (d), 126.2 (d), 121.8 (d), 45.6 (d), 42.4 (d), 34.7×2 (t), 34.6 (t), 25.5×2 (t), 16.4 (q) ppm; GC/MS (EI): m/z (%): 214 (100) [M+], 199 (55), 186 (39), 172 (61), 157 (47), 143 (32), 129 (59), 115 (40). |
[ 87100-15-0 ]
2-Cyclohexyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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