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[ CAS No. 118-04-7 ] {[proInfo.proName]}

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Chemical Structure| 118-04-7
Chemical Structure| 118-04-7
Structure of 118-04-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118-04-7 ]

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 :

Calculated chemistry of [ 118-04-7 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.05

Safety of [ 118-04-7 ]

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:

Application In Synthesis of [ 118-04-7 ]

* 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.

  • Upstream synthesis route of [ 118-04-7 ]
  • Downstream synthetic route of [ 118-04-7 ]

[ 118-04-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 85-54-1 ]
  • [ 118-04-7 ]
YieldReaction ConditionsOperation 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)
Reference: [1] Russian Journal of Organic Chemistry, 2001, vol. 37, # 5, p. 673 - 676
[2] Patent: CN105906521, 2016, A, . Location in patent: Paragraph 0019; 0020; 0021; 0022; 0023
[3] Angewandte Chemie - International Edition, 1999, vol. 38, # 18, p. 2777 - 2779
[4] Patent: DE148110, , ,
[5] Journal of Medicinal Chemistry, 1965, vol. 8, p. 691 - 694
[6] Patent: DE148110, , ,
  • 2
  • [ 85-56-3 ]
  • [ 118-04-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1965, vol. 8, p. 691 - 694
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