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[ CAS No. 740799-82-0 ] {[proInfo.proName]}

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Chemical Structure| 740799-82-0
Chemical Structure| 740799-82-0
Structure of 740799-82-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 740799-82-0 ]

CAS No. :740799-82-0 MDL No. :MFCD16250128
Formula : C9H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ONNFZKHTMFVKNY-UHFFFAOYSA-N
M.W : 182.17 Pubchem ID :59016598
Synonyms :

Calculated chemistry of [ 740799-82-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.73
TPSA : 66.76 Ų

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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : 1.06
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.52 mg/ml ; 0.00832 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.666 mg/ml ; 0.00366 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.71
Solubility : 3.54 mg/ml ; 0.0195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 740799-82-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 740799-82-0 ]

* 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 [ 740799-82-0 ]
  • Downstream synthetic route of [ 740799-82-0 ]

[ 740799-82-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 67-56-1 ]
  • [ 5722-94-1 ]
  • [ 740799-82-0 ]
Reference: [1] Patent: EP2557082, 2013, A1, . Location in patent: Paragraph 0407; 0408
  • 2
  • [ 67-56-1 ]
  • [ 168899-47-6 ]
  • [ 740799-82-0 ]
YieldReaction ConditionsOperation in experiment
83% for 18 h; Heating / reflux To a round bottom flask equipped with magnetic stirring and a reflux condenser was added 3,4-dihydroxy-2-methylbenzoic acid (23.3 g, 139 mmol), methanol (139 mL), and concentrated sulfuric acid (0.77 mL, 13.9 mmol).
This mixture was heated to reflux for 18 hours.
The reaction was cooled to room temperature and the methanol evaporated.
The residue was taken up in ether and washed once with saturated sodium bicarbonate solution, once with saturated sodium chloride solution, dried over sodium sulfate, filtered and evaporated to give a brown solid, methyl-3,4-dihydroxy-2-methylbenzoate, (20.9 g, 114 mmol) in 83percent yield. 1H-NMR (300 MHz, CD3COCD3) δ (ppm): 2.47 (s, 3H), 3.79 (s, 3H), 6.78 (d, 1H), 7.46 (d, 1H); TLC: Rf=0.54 (1:1 ethyl acetate/hexane).
Reference: [1] Patent: US2005/209283, 2005, A1, . Location in patent: Page/Page column 33
  • 3
  • [ 35490-07-4 ]
  • [ 740799-82-0 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2011, vol. 32, # 5, p. 1725 - 1728
  • 4
  • [ 645-08-9 ]
  • [ 740799-82-0 ]
Reference: [1] Patent: WO2017/199227, 2017, A1,
  • 5
  • [ 6702-50-7 ]
  • [ 740799-82-0 ]
Reference: [1] Patent: WO2017/199227, 2017, A1,
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