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[ CAS No. 13710-19-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
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3d Animation Molecule Structure of 13710-19-5
Chemical Structure| 13710-19-5
Chemical Structure| 13710-19-5
Structure of 13710-19-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13710-19-5 ]

CAS No. :13710-19-5 MDL No. :MFCD00133865
Formula : C14H12ClNO2 Boiling Point : -
Linear Structure Formula :HO2CC6H4NHC6H3ClCH3 InChI Key :YEZNLOUZAIOMLT-UHFFFAOYSA-N
M.W : 261.70 Pubchem ID :610479
Synonyms :
GEA 6414;Clotam
Chemical Name :2-((3-Chloro-2-methylphenyl)amino)benzoic acid

Calculated chemistry of [ 13710-19-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 72.92
TPSA : 49.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 5.17
Log Po/w (WLOGP) : 4.09
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 3.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.01
Solubility : 0.00253 mg/ml ; 0.00000966 mol/l
Class : Moderately soluble
Log S (Ali) : -5.95
Solubility : 0.000292 mg/ml ; 0.00000112 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.35
Solubility : 0.00118 mg/ml ; 0.00000451 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 13710-19-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13710-19-5 ]

* 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 [ 13710-19-5 ]
  • Downstream synthetic route of [ 13710-19-5 ]

[ 13710-19-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 87-60-5 ]
  • [ 118-91-2 ]
  • [ 13710-19-5 ]
YieldReaction ConditionsOperation in experiment
88.6%
Stage #1: for 1 h; Reflux
Stage #2: for 3 h; Reflux
100 g of o-chlorobenzoic acid and 25 g of sodium hydroxide were weighed into 500 mL of methyl isobutyl ketone and heated to refluxReaction 1 h.90 g of 3-chloro-2-methylaniline and 50 g of alumina-supported sodium hydroxide were weighed into a solution ofThe reaction mixture was heated and refluxed for 3 h, then cooled and added with 500 mL of water. The aqueous phase was acidified with concentrated hydrochloric acid until the pH was 2-3, and the mixture was stirred for lh to crystallize and filter. And the crude tosylate was recrystallized from ethanol / water mixed solvent to obtain 158.2 g of the refined product of Tofenamic Acid. The yield was 88.6percent.
Reference: [1] Patent: CN104557584, 2016, B, . Location in patent: Paragraph 0016; 0017; 0018
  • 2
  • [ 12775-96-1 ]
  • [ 87-60-5 ]
  • [ 88-65-3 ]
  • [ 13710-22-0 ]
  • [ 13710-19-5 ]
Reference: [1] Patent: US4092430, 1978, A,
  • 3
  • [ 16497-87-3 ]
  • [ 87-60-5 ]
  • [ 13710-19-5 ]
Reference: [1] Chemistry and Biodiversity, 2009, vol. 6, # 6, p. 948 - 960
[2] Arzneimittel-Forschung/Drug Research, 1983, vol. 33, # 4 A, p. 621 - 627
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