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. : | 100-10-7 | MDL No. : | MFCD00003381 |
Formula : | C9H11NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BGNGWHSBYQYVRX-UHFFFAOYSA-N |
M.W : | 149.19 | Pubchem ID : | 7479 |
Synonyms : |
4-Dimethylaminobenzaldehyde
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 46.04 |
TPSA : | 20.31 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) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 1.66 |
Log Po/w (XLOGP3) : | 1.81 |
Log Po/w (WLOGP) : | 1.57 |
Log Po/w (MLOGP) : | 1.44 |
Log Po/w (SILICOS-IT) : | 1.55 |
Consensus Log Po/w : | 1.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.18 |
Solubility : | 0.993 mg/ml ; 0.00665 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.86 |
Solubility : | 2.08 mg/ml ; 0.0139 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.44 |
Solubility : | 0.545 mg/ml ; 0.00366 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
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 |
---|---|---|
67.73% | With sodium hydroxide In water at 0 - 20℃; | General procedure: A solution of substituted benzaldehydes (50 mmol) in acetone (50 ml) was cooled to 0°C in an ice bath. To this a 10percent aqueous NaOH solution was added dropwise and the reaction mixture was allowed to attain RT. It was then stirred at room temperature till the completion of the reaction. Acetone was removed under reduced pressure and the reaction was dissolved in ethyl acetate and washed with dilute HCl. The organic layer was separated wash twice with water, dried over anhydrous Na2SO4 and concentrated under reduced pressure. The crude product was purified by column chromatography (Silica gel, 100-200 mesh, 9:1 hexane/ethyl acetate) to give the pure product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With hydroxylamine hydrochloride; sodium carbonate; scandium tris(trifluoromethanesulfonate) In water at 135℃; for 0.25 h; Microwave irradiation; Sealed vial | General MW procedure: A mixture of Sc(OTf)3 (10 mol percent, 49 mg), aldehyde (1 mmol), NH2OH*HCl (1 mmol, 69 mg) and Na2CO3 (1 mmol) was placed in a safe pressure regulation 10 mL pressurized vial containing H2O (1 mL). The vial was sealed with a 'snap-on' cap and irradiated in a single-mode CEM Discover Bench Mate microwave reactor at 300 W and 135 °C for 15-35 min. After the reaction was complete (periodic TLC monitoring), the mixture was allowed to cool to room temperature and was extracted with EtOAc (3 .x. 10 mL). The combined organic phase was dried over Na2SO4, filtered and the solvent was removed under vacuum. The leftover residue was purified by column chromatography on silica gel (EtOAc/hexane 3:7 as eluent) and then characterized based on their physical and spectral data. |
[ 23351-05-5 ]
4-(1H-Pyrrol-1-yl)benzaldehyde
Similarity: 0.95
[ 53566-95-3 ]
4,4'-(Phenylazanediyl)dibenzaldehyde
Similarity: 0.95
[ 1424-69-7 ]
4-(Dimethylamino)-3-methylbenzaldehyde
Similarity: 0.91
[ 6203-18-5 ]
4-(Dimethylamino)cinnamaldehyde
Similarity: 0.90
[ 23351-05-5 ]
4-(1H-Pyrrol-1-yl)benzaldehyde
Similarity: 0.95
[ 53566-95-3 ]
4,4'-(Phenylazanediyl)dibenzaldehyde
Similarity: 0.95
[ 1424-69-7 ]
4-(Dimethylamino)-3-methylbenzaldehyde
Similarity: 0.91
[ 6203-18-5 ]
4-(Dimethylamino)cinnamaldehyde
Similarity: 0.90
[ 53566-95-3 ]
4,4'-(Phenylazanediyl)dibenzaldehyde
Similarity: 0.95
[ 1424-69-7 ]
4-(Dimethylamino)-3-methylbenzaldehyde
Similarity: 0.91
[ 6203-18-5 ]
4-(Dimethylamino)cinnamaldehyde
Similarity: 0.90
[ 173471-71-1 ]
6-(Dimethylamino)-2-naphthaldehyde
Similarity: 0.89