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[ CAS No. 67333-67-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 67333-67-9
Chemical Structure| 67333-67-9
Chemical Structure| 67333-67-9
Structure of 67333-67-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67333-67-9 ]

CAS No. :67333-67-9 MDL No. :MFCD22571578
Formula : C10H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :PFJHRKIZEPYPOQ-UHFFFAOYSA-N
M.W : 182.22 Pubchem ID :11137754
Synonyms :

Calculated chemistry of [ 67333-67-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.08
TPSA : 43.37 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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 1.1
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.35
Solubility : 8.18 mg/ml ; 0.0449 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 9.08 mg/ml ; 0.0498 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.58
Solubility : 4.83 mg/ml ; 0.0265 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.56

Safety of [ 67333-67-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 67333-67-9 ]

* 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.

  • Upstream synthesis route of [ 67333-67-9 ]
  • Downstream synthetic route of [ 67333-67-9 ]

[ 67333-67-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 75-07-0 ]
  • [ 141-78-6 ]
  • [ 67333-67-9 ]
Reference: [1] Arkivoc, 2010, vol. 2010, # 4, p. 104 - 124
  • 2
  • [ 75-07-0 ]
  • [ 105-45-3 ]
  • [ 67333-67-9 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2011, vol. 32, # 5, p. 1725 - 1728
  • 3
  • [ 105-45-3 ]
  • [ 123269-14-7 ]
  • [ 67333-67-9 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1992, vol. 65, # 9, p. 2456 - 2464
  • 4
  • [ 67333-67-9 ]
  • [ 83194-70-1 ]
YieldReaction ConditionsOperation in experiment
92.8 %Chromat. With palladium 10% on activated carbon In N,N-dimethyl acetamide at 150℃; for 20 h; Is a starting compound, 2-methyl-4-oxo-2-cyclohexene carboxylate wherein (2), R1 = H, R2 = CH3] N of (730 mg), N-dimethylacetamide (DMA; bp.165 ) solution (4mL) taken up in the reactor, a further 10percent palladium charcoal (50percent moisture; plus 100mg). The amount after the reaction system was reacted for 2 hours while heating and stirring at 0.99 ° C., the amount of the raw material 4-hydroxy-2-methylbenzoic acid methyl in the reaction mixture (target compound (1)) (2) It was analyzed by HPLC. As a result, the yield of the objective compound (1) is 94.8percent residual ratio of the starting compound (2) was 0.1percent.
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 15, p. 3256 - 3261
[2] Arkivoc, 2010, vol. 2010, # 4, p. 104 - 124
[3] Patent: JP2015/63488, 2015, A, . Location in patent: Paragraph 0049
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