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. : | 118-04-7 | MDL No. : | MFCD00007672 |
Formula : | C14H10ClNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MQECGSWGDQIHHD-UHFFFAOYSA-N |
M.W : | 275.69 | Pubchem ID : | 67037 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 72.69 |
TPSA : | 80.39 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.04 cm/s |
Log Po/w (iLOGP) : | 1.46 |
Log Po/w (XLOGP3) : | 2.74 |
Log Po/w (WLOGP) : | 2.86 |
Log Po/w (MLOGP) : | 2.4 |
Log Po/w (SILICOS-IT) : | 2.7 |
Consensus Log Po/w : | 2.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.54 |
Solubility : | 0.0786 mg/ml ; 0.000285 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.08 |
Solubility : | 0.0228 mg/ml ; 0.0000827 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.49 |
Solubility : | 0.00886 mg/ml ; 0.0000321 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.05 |
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 |
---|---|---|
95% | Stage #1: at 60 - 70℃; for 3 h; Stage #2: at 20 - 50℃; for 1.5 h; |
A, adding 0.23mol of 2- (3-nitro-4-chlorobenzoyl) benzoic acid (2) in the reaction vessel, the mass fraction is35percent sodium nitrate solution 300ml, the mass fraction of 24percent potassium carbonate solution 500ml, raise the solution temperature to 60 ° C, adding qualityChloro-benzoic acid solution of 1.31, cuprous chloride 0.311111, potassium iodide of 0.211101, control of stirring speedDegree 160rpm, raise the solution temperature to 70 ° C, reflux 3 h. B, reduce the solution temperature to 20 ° C, filter, filter cake with a mass fraction of 52percent sodium bisulfite solution washing,And wash solution, raise the solution temperature to 50 ° C, add 300ml of 37percent ammonium chloride solution, stir90min C, reduce the solution temperature to 10 ° C, suction filtration, potassium bromide solution washing, anhydrous magnesium sulfate dehydrating agent dehydration, in 2- (3-Amino-4-chlorobenzoyl) benzoic acid (60.30 g, yield 95percent) |
[ 143269-74-3 ]
Hexadecyl 3-amino-4-chlorobenzoate
Similarity: 0.82
[ 40872-87-5 ]
Methyl 3-amino-4-chlorobenzoate
Similarity: 0.81
[ 588688-45-3 ]
7-Chloro-1H-indole-4-carboxylic acid
Similarity: 0.84
[ 143269-74-3 ]
Hexadecyl 3-amino-4-chlorobenzoate
Similarity: 0.82
[ 40872-87-5 ]
Methyl 3-amino-4-chlorobenzoate
Similarity: 0.81
[ 79406-57-8 ]
1-(3-Amino-4-chlorophenyl)ethan-1-one
Similarity: 0.80
[ 85-56-3 ]
2-(4-Chlorobenzoyl)benzoic acid
Similarity: 0.80
[ 53242-76-5 ]
2-(2-(4-Chlorophenyl)acetyl)benzoic acid
Similarity: 0.78
[ 948573-54-4 ]
Methyl 8-chloro-4-oxo-1,4-dihydroquinoline-7-carboxylate
Similarity: 0.77
[ 2894-51-1 ]
(2-Aminophenyl)(4-chlorophenyl)methanone
Similarity: 0.76
[ 143269-74-3 ]
Hexadecyl 3-amino-4-chlorobenzoate
Similarity: 0.82
[ 40872-87-5 ]
Methyl 3-amino-4-chlorobenzoate
Similarity: 0.81
[ 588688-45-3 ]
7-Chloro-1H-indole-4-carboxylic acid
Similarity: 0.84
[ 85-56-3 ]
2-(4-Chlorobenzoyl)benzoic acid
Similarity: 0.80