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. : | 904310-72-1 | MDL No. : | MFCD22414480 |
Formula : | C13H16BClO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ANUPJIQZQOCGHR-UHFFFAOYSA-N |
M.W : | 282.53 | Pubchem ID : | 66915818 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 74.89 |
TPSA : | 55.76 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.85 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.06 |
Log Po/w (WLOGP) : | 2.34 |
Log Po/w (MLOGP) : | 1.81 |
Log Po/w (SILICOS-IT) : | 1.9 |
Consensus Log Po/w : | 1.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.62 |
Solubility : | 0.0676 mg/ml ; 0.000239 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.9 |
Solubility : | 0.0358 mg/ml ; 0.000127 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.98 |
Solubility : | 0.0294 mg/ml ; 0.000104 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.86 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
50% | With potassium permanganate; sodium hydroxide; In water; at 40.0℃; for 3.5h;Cooling with ice; | General procedure: Example 104 Preparation of 2-[4-(3-chloropyridin-2-yl)naphthalen-1-yl]-6-trifluoromethyl-1H-benzoimidazole (0465) (1) Preparation of 4-carboxynaphthalene-1-bronic acid (0466) To 5 mL of a 25% sodium hydroxide solution was slowly added 0.2 g (1.08 mmol) 4-methylnaphthalene-1-boronic acid. During this process, the container was kept in an ice bath. To this, a solution of 0.43 g (2.70 mmol) potassium permanganate in 5 mL distilled water was slowly added over 1 hour, followed by stirring for an additional 30 min. The solution was withdrawn from the ice bath and stirred at 40 C. for an additional 2 hours. The resulting reaction solution was filtered through celite to remove solid matters. To the filtrate was added 10 mL ethyl acetate 10 mL. After the pH of the aqueous layer was adjusted to 4.0 with a 5.0N HCl solution, the ethyl acetate layer was separated, dried over anhydrous magnesium sulfate and vacuum concentrated. The residue thus obtained was dissolved in a small amount of methanol and separated using column chromatography (chloroform/methanol=10:1) to produce 0.14 g of 4-carboxynaphthalene-1-bronic acid (yield 58%). (0467) 1H NMR (CDCl3) delta: 7.68-7.62 (m, 2H), 7.40-7.34 (m, 4H) |
[ 334018-52-9 ]
Methyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Similarity: 0.85
[ 180516-87-4 ]
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Similarity: 0.81
[ 269409-73-6 ]
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Similarity: 0.81
[ 269409-74-7 ]
3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Similarity: 0.80
[ 515131-35-8 ]
4-Methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid
Similarity: 0.80
[ 334018-52-9 ]
Methyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Similarity: 0.85
[ 180516-87-4 ]
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Similarity: 0.81
[ 269409-73-6 ]
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Similarity: 0.81
[ 269409-74-7 ]
3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Similarity: 0.80
[ 515131-35-8 ]
4-Methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid
Similarity: 0.80
[ 334018-52-9 ]
Methyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Similarity: 0.85
[ 851335-09-6 ]
4-Carboxy-2-chlorophenylboronic acid
Similarity: 0.80
[ 945391-06-0 ]
3-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Similarity: 0.78
[ 1256360-55-0 ]
2-(4-(Bromomethyl)-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Similarity: 0.78
[ 1400755-07-8 ]
(2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol
Similarity: 0.77
[ 180516-87-4 ]
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Similarity: 0.81
[ 269409-73-6 ]
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Similarity: 0.81
[ 269409-74-7 ]
3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Similarity: 0.80
[ 515131-35-8 ]
4-Methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid
Similarity: 0.80
[ 851335-09-6 ]
4-Carboxy-2-chlorophenylboronic acid
Similarity: 0.80