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) ]} | {[ 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. : | 51597-76-3 | MDL No. : | MFCD03827986 |
Formula : | C11H10ClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FXAPHDXZEYAVIA-UHFFFAOYSA-N |
M.W : | 207.66 | Pubchem ID : | 4986416 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.09 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 57.51 |
TPSA : | 25.17 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.34 cm/s |
Log Po/w (iLOGP) : | 2.54 |
Log Po/w (XLOGP3) : | 3.13 |
Log Po/w (WLOGP) : | 3.2 |
Log Po/w (MLOGP) : | 2.06 |
Log Po/w (SILICOS-IT) : | 3.11 |
Consensus Log Po/w : | 2.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.48 |
Solubility : | 0.0683 mg/ml ; 0.000329 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.33 |
Solubility : | 0.0976 mg/ml ; 0.00047 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.21 |
Solubility : | 0.00129 mg/ml ; 0.00000621 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.95 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H312-H315-H319-H332-H335 | 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 |
---|---|---|
45% | With sodium hydroxide 0 deg C then overnight; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With methanol; iodine; magnesium | |
With sodium tetrahydroborate In ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 82% 2: 8% | With In(OSO2CF3)3 for 0.133333h; Irradiation; microwave; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | In benzene at 25℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 89 percent / benzene / 25 °C 2: 48 percent / phosphoric acid / 1 h / 70 - 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: benzene / 2 h 2: 70 percent / Mg, I2, MeOH |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 45 percent / 40percent aq. NaOH / 0 deg C then overnight 2: 83 percent / 72 h / 50 °C 3: ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 45 percent / 40percent aq. NaOH / 0 deg C then overnight 2: ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 45 percent / 40percent aq. NaOH / 0 deg C then overnight 2: 83 percent / 72 h / 50 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: benzene / 2 h 2: 70 percent / Mg, I2, MeOH |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With water; isopropyl alcohol; silver(I) triflimide at 90℃; for 24h; Schlenk technique; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | With cobalt(II) tetrafluoroborate hexahydrate; C61H92N4O4 In o-xylene at 65℃; for 16h; enantioselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With bis(1,5-cyclooctadiene)nickel (0); formic acid; 1,1'-(1,2-ethanediyl)bis[1,1-bis(1-methylethyl)phosphine] In tetrahydrofuran at 120℃; for 16h; Schlenk technique; | 4.2. Optimization of reaction conditions to obtain BHMF The reactions were performed using a 50 mL-Schlenk flask equipped with a Rotaflo valve and a magnetic stirring bar. This step used [Ni(COD) 2 ] (3.5 mg, 0.0126 mmol), dippe (6.6 mg, 0.0253 mmol), HMF (40.0 mg, 0.317 mmol), FA (61.4 mg, 1.269 mmol), and THF (3 mL). The [Ni(COD) 2 ] and dippe were mixed using THF first independently; FF and FA were solubilized with THF and added to the Schlenk flask with stirring. A mixture of [Ni(COD) 2 ] and dippe was added. The reaction mixture was heated at different tem peratures in a silicon oil bath for different periods. This reaction was assessed with different amounts of formic acid (61.4-15.4 mg, 1.339-0.334 mmol), [Ni(COD) 2 ], and ligand dippe. All reactions were analyzed by GC/MS. |
[ 33829-87-7 ]
4-Chloro-N-(furan-2-ylmethyl)aniline
Similarity: 0.98
[ 3139-27-3 ]
N-(Furan-2-ylmethyl)-4-methylaniline
Similarity: 0.82
[ 69957-79-5 ]
N-(4-Chlorobenzyl)-1-(furan-2-yl)methanamine
Similarity: 0.81
[ 33829-87-7 ]
4-Chloro-N-(furan-2-ylmethyl)aniline
Similarity: 0.98
[ 3139-27-3 ]
N-(Furan-2-ylmethyl)-4-methylaniline
Similarity: 0.82
[ 53018-26-1 ]
1-(2-Chlorophenyl)-4-(furan-2-ylmethyl)piperazine
Similarity: 0.82
[ 69957-79-5 ]
N-(4-Chlorobenzyl)-1-(furan-2-yl)methanamine
Similarity: 0.81