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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)
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Inaccessible (Haz class 6.1), Domestic USD 80+
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Chemical Structure| 13710-19-5
Chemical Structure| 13710-19-5
Structure of 13710-19-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13710-19-5 ]

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Product Citations

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
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 ?2

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:Ⅲ
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.

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

[ 13710-19-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 52022-77-2 ]
  • [ 13710-19-5 ]
  • 2-(3-chloro-2-methyl-phenylamino)-benzoic acid 2-(3-nitro-phenyl)-ethyl ester [ No CAS ]
  • 2
  • [ 22795-99-9 ]
  • [ 13710-19-5 ]
  • C21H26ClN3O [ No CAS ]
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