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Chemical Structure| 61049-67-0
Chemical Structure| 61049-67-0
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Product Details of [ 61049-67-0 ]

CAS No. :61049-67-0 MDL No. :MFCD14156109
Formula : C12H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MKMZYQOQNQAGSX-UHFFFAOYSA-N
M.W : 202.21 Pubchem ID :10899678
Synonyms :

Calculated chemistry of [ 61049-67-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.96
TPSA : 39.44 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 2.07
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.62
Solubility : 0.483 mg/ml ; 0.00239 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.14 mg/ml ; 0.00566 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.6
Solubility : 0.00504 mg/ml ; 0.0000249 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.54

Safety of [ 61049-67-0 ]

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 [ 61049-67-0 ]

* 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 [ 61049-67-0 ]
  • Downstream synthetic route of [ 61049-67-0 ]

[ 61049-67-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 61049-67-0 ]
  • [ 496-63-9 ]
Reference: [1] Patent: WO2011/109254, 2011, A1, . Location in patent: Page/Page column 128
  • 2
  • [ 1219-33-6 ]
  • [ 61049-67-0 ]
YieldReaction ConditionsOperation in experiment
70% for 4 h; Reflux 5-Benzyloxy-4-oxo-4H-pyran-2-carboxylic acid (13b) (15.87 g, 64.5 mmol) and 1-methyl-2- pyrrolidinone (160 mL) were refluxed for 4 h.
Then the solvent was removed azeotropically with N,N-dimethylformamide (160 mL) in high vacuum.
The residue was extracted into dichloromethane and washed with 5percent aqueous sodium hydroxide (3 * 90 mL).
The organic layer was dried over Na2SO4, concentrated and recrystallized from toluene to give a pale yellow solid (14b) (9.07 g, 70percent).
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 115, p. 132 - 140
[2] European Journal of Medicinal Chemistry, 1994, vol. 29, # 11, p. 893 - 897
[3] Farmaco, 2001, vol. 56, # 4, p. 251 - 256
[4] Journal of Medicinal Chemistry, 1996, vol. 39, # 19, p. 3659 - 3670
[5] Patent: WO2011/109254, 2011, A1, . Location in patent: Page/Page column 128
  • 3
  • [ 496-63-9 ]
  • [ 100-39-0 ]
  • [ 61049-67-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 3, p. 631 - 639
[2] Journal of the American Chemical Society, 2006, vol. 128, # 41, p. 13346 - 13347
  • 4
  • [ 501-30-4 ]
  • [ 61049-67-0 ]
Reference: [1] Farmaco, 2001, vol. 56, # 4, p. 251 - 256
[2] European Journal of Medicinal Chemistry, 1994, vol. 29, # 11, p. 893 - 897
[3] Patent: WO2011/109254, 2011, A1,
[4] European Journal of Medicinal Chemistry, 2016, vol. 115, p. 132 - 140
  • 5
  • [ 15771-06-9 ]
  • [ 61049-67-0 ]
Reference: [1] Farmaco, 2001, vol. 56, # 4, p. 251 - 256
[2] European Journal of Medicinal Chemistry, 1994, vol. 29, # 11, p. 893 - 897
[3] Patent: WO2011/109254, 2011, A1,
[4] European Journal of Medicinal Chemistry, 2016, vol. 115, p. 132 - 140
  • 6
  • [ 100-44-7 ]
  • [ 61049-67-0 ]
Reference: [1] Patent: WO2011/109254, 2011, A1,
[2] European Journal of Medicinal Chemistry, 2016, vol. 115, p. 132 - 140
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