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CAS No. : | 912277-45-3 | MDL No. : | MFCD20528223 |
Formula : | C8H9NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XLPDFBUFTAWCIB-SSDOTTSWSA-N |
M.W : | 135.16 | Pubchem ID : | 86306473 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.02 |
TPSA : | 33.12 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) : | -6.82 cm/s |
Log Po/w (iLOGP) : | 1.54 |
Log Po/w (XLOGP3) : | 0.43 |
Log Po/w (WLOGP) : | 0.74 |
Log Po/w (MLOGP) : | 0.55 |
Log Po/w (SILICOS-IT) : | 1.71 |
Consensus Log Po/w : | 0.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.39 |
Solubility : | 5.47 mg/ml ; 0.0405 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.69 |
Solubility : | 27.4 mg/ml ; 0.203 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.02 |
Solubility : | 1.3 mg/ml ; 0.00962 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.25 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 | UN#: | |
Hazard Statements: | H315-H319 | Packing Group: | |
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 |
---|---|---|
With chlorosulphone; triethylamine; | [00551j An alcohol dissolved in a solvent such as dichloromethane was treated with sulfonyl chloride (2 eq) and triethylamine (2 eq). The product was isolated by aqueous workup and chromatography if needed.General Procedure G from (R)-5H, 6H, 7H-cyclopenta[b]pyridin-7-ol afforded the title compound. Used in the next step without purification. ‘H-NMR (300 MHz, CDC13): ö 8.51 (d, 1 H), 7.61 (d, 1 H), 7.19 (m, 1 H), 5.37 (m, 1 H), 3.23 (m, 1 H), 3.15 (s, 3 H), 2.93 (m, 1 H), 2.65 (m, 1 H), 2.45 (m, 1 H) ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With borane-THF; (S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole; In tetrahydrofuran; at 20℃; for 0.5h; | To a solution of(S)-Me-CBS (1 eq) in THF was added borane-THF (1M in THF) (0.2 eq) and the resulting mixture was stirred for 30 mm at rt. 5H, 6H, 7H-cyclopenta[b]pyridin-7-one (1 eq) (prepared from literature procedure (Pereira, C.S., et als., Synlett 2013, 24 (7), 837-838) in THF was then added to the reaction mixture followed by dropwise addition of borane-THF (1M in THF) (1.0 eq). The resulting mixture was stirred overnight and then quenched with methanol. Aqueous work up andpurification by column chromatography afforded the title product as brown solid. ?H-NMR (300 MHz,CDC13): oe 8.44 (d, 1 H), 7.58 (d, 1 H), 7.15 (m, 1 H), 5.32 ? 5.22 (m, 1 H), 3.05 (m, 1 H), 2.86 (m, 1 H), 2.56(m, 1 H), 2.07 (m, 1 H)ppm. |
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