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. : | 532965-74-5 | MDL No. : | MFCD06247347 |
Formula : | C9H9FO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LEWUMBYLABWTTC-UHFFFAOYSA-N |
M.W : | 168.17 | Pubchem ID : | 10149030 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.09 |
TPSA : | 26.3 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) : | -6.03 cm/s |
Log Po/w (iLOGP) : | 2.05 |
Log Po/w (XLOGP3) : | 1.82 |
Log Po/w (WLOGP) : | 2.46 |
Log Po/w (MLOGP) : | 1.86 |
Log Po/w (SILICOS-IT) : | 2.73 |
Consensus Log Po/w : | 2.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.2 |
Solubility : | 1.06 mg/ml ; 0.00629 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.99 |
Solubility : | 1.71 mg/ml ; 0.0102 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.15 |
Solubility : | 0.119 mg/ml ; 0.000706 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.4 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
83% | With potassium carbonate In N,N-dimethyl-formamide at 25 - 60℃; for 10 h; Inert atmosphere | To a mixture of 2-fluoro-4-hydroxy-benzaldehyde (1.0 g, 7.1 mmol) and potassium carbonate (2.0 g, 14 mmol) in N, N-dimethylformamide ( 10 mL) at 25 °C under nitrogen was added iodoethane (1.1 g, 7.1 mmol). The mixture was stirred at 60 °C for 10 hours, concentrated in vacuo, diluted with ethyl acetate (200 mL), washed with saturated sodium bicarbonate solution (3 x 50 mL) and brine (3 x 50 mL), dried with anhydrous sodium sulfate and concentrated in vacuo to give compound B-238 (1.0 g, 83percent yield) as a red solid. -NMR (CD3OD, 400 MHz): 10.09 (s, 7.76-7.67 (m, IH), 6.83-6.74 (m, 2H), 4.11 (t, J=6.8 Hz, 2H), 1.40 (t, J=7.0 Hz, 3H). |
[ 331-64-6 ]
2-Fluoro-4-methoxybenzaldehyde
Similarity: 0.96
[ 504414-32-8 ]
4-(Benzyloxy)-2-fluorobenzaldehyde
Similarity: 0.94
[ 348-27-6 ]
2-Fluoro-4-hydroxybenzaldehyde
Similarity: 0.88
[ 74457-86-6 ]
2'-Fluoro-4'-methoxyacetophenone
Similarity: 0.88
[ 202857-89-4 ]
2-(Benzyloxy)-4-fluorobenzaldehyde
Similarity: 0.88
[ 331-64-6 ]
2-Fluoro-4-methoxybenzaldehyde
Similarity: 0.96
[ 504414-32-8 ]
4-(Benzyloxy)-2-fluorobenzaldehyde
Similarity: 0.94
[ 348-27-6 ]
2-Fluoro-4-hydroxybenzaldehyde
Similarity: 0.88
[ 74457-86-6 ]
2'-Fluoro-4'-methoxyacetophenone
Similarity: 0.88
[ 202857-89-4 ]
2-(Benzyloxy)-4-fluorobenzaldehyde
Similarity: 0.88
[ 331-64-6 ]
2-Fluoro-4-methoxybenzaldehyde
Similarity: 0.96
[ 504414-32-8 ]
4-(Benzyloxy)-2-fluorobenzaldehyde
Similarity: 0.94
[ 348-27-6 ]
2-Fluoro-4-hydroxybenzaldehyde
Similarity: 0.88
[ 202857-89-4 ]
2-(Benzyloxy)-4-fluorobenzaldehyde
Similarity: 0.88
[ 66742-57-2 ]
4-((3-Fluorobenzyl)oxy)benzaldehyde
Similarity: 0.87
[ 331-64-6 ]
2-Fluoro-4-methoxybenzaldehyde
Similarity: 0.96
[ 504414-32-8 ]
4-(Benzyloxy)-2-fluorobenzaldehyde
Similarity: 0.94
[ 74457-86-6 ]
2'-Fluoro-4'-methoxyacetophenone
Similarity: 0.88
[ 202857-89-4 ]
2-(Benzyloxy)-4-fluorobenzaldehyde
Similarity: 0.88
[ 66742-57-2 ]
4-((3-Fluorobenzyl)oxy)benzaldehyde
Similarity: 0.87