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[ CAS No. 83-40-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 83-40-9
Chemical Structure| 83-40-9
Structure of 83-40-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 83-40-9 ]

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Product Details of [ 83-40-9 ]

CAS No. :83-40-9 MDL No. :MFCD00002448
Formula : C8H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WHSXTWFYRGOBGO-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :6738
Synonyms :
o-Cresotic Acid
Chemical Name :2-Hydroxy-3-methylbenzoic acid

Calculated chemistry of [ 83-40-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.39
TPSA : 57.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.182 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (Ali) : -3.73
Solubility : 0.0285 mg/ml ; 0.000187 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.57
Solubility : 4.13 mg/ml ; 0.0272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.05

Safety of [ 83-40-9 ]

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 [ 83-40-9 ]

* 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 [ 83-40-9 ]

[ 83-40-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 83-40-9 ]
  • [ 13073-29-5 ]
  • [ 54674-88-3 ]
  • 3
  • [ 83-40-9 ]
  • [ 7697-37-2 ]
  • [ 64-19-7 ]
  • [ 54674-88-3 ]
  • 4
  • [ 83-40-9 ]
  • [ 7697-37-2 ]
  • [ 67-64-1 ]
  • nitrosylsulfuric acid [ No CAS ]
  • [ 54674-88-3 ]
  • 5
  • [ 83-40-9 ]
  • [ 7697-37-2 ]
  • [ 64-19-7 ]
  • [ 13073-29-5 ]
  • [ 54674-88-3 ]
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Technical Information

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