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[ CAS No. 65976-77-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 65976-77-4
Chemical Structure| 65976-77-4
Chemical Structure| 65976-77-4
Structure of 65976-77-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 65976-77-4 ]

CAS No. :65976-77-4 MDL No. :MFCD11111879
Formula : C12H16O4 Boiling Point : -
Linear Structure Formula :- InChI Key :LPMABDMACJOZAT-UHFFFAOYSA-N
M.W : 224.25 Pubchem ID :11831071
Synonyms :

Calculated chemistry of [ 65976-77-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.1
TPSA : 44.76 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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.93
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.925 mg/ml ; 0.00413 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.58 mg/ml ; 0.00259 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0638 mg/ml ; 0.000284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 65976-77-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 65976-77-4 ]

* 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 [ 65976-77-4 ]
  • Downstream synthetic route of [ 65976-77-4 ]

[ 65976-77-4 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 64-17-5 ]
  • [ 4670-10-4 ]
  • [ 65976-77-4 ]
YieldReaction ConditionsOperation in experiment
100% at 85℃; for 16 h; Step 1: Intermediate 2 [00718j To a mixture of Intermediate 1 (1.35 g, 6.88 mmol) in EtOH was added cone. H2S04 (4 drops). The reaction mixture was heated at 85 °C for 16 h after which it was cooled to ambient temperature and concentrated. The resultant residue was diluted with water (20 mL) and extracted with DCM (25 mL x 3). The combined organic layers were washed with brine (50 mL), dried over Na2SO4 and concentrated to afford the title compound (2.85 g, 100percent) as a yellow solid.
Reference: [1] Patent: WO2014/144737, 2014, A1, . Location in patent: Paragraph 00718
[2] Journal of Medicinal Chemistry, 1984, vol. 27, # 2, p. 190 - 195
[3] MedChemComm, 2013, vol. 4, # 2, p. 332 - 339
[4] Chinese Journal of Chemistry, 2010, vol. 28, # 6, p. 1041 - 1043
  • 2
  • [ 4670-10-4 ]
  • [ 65976-77-4 ]
Reference: [1] Patent: US6255301, 2001, B1,
  • 3
  • [ 7051-16-3 ]
  • [ 6148-64-7 ]
  • [ 65976-77-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 19, p. 4470 - 4474
  • 4
  • [ 1071-46-1 ]
  • [ 1032400-18-2 ]
  • [ 65976-77-4 ]
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 42, p. 13826 - 13829
  • 5
  • [ 64-17-5 ]
  • [ 13388-75-5 ]
  • [ 65976-77-4 ]
Reference: [1] Organic Preparations and Procedures International, 1996, vol. 28, # 2, p. 230 - 234
  • 6
  • [ 64-17-5 ]
  • [ 17213-59-1 ]
  • [ 65976-77-4 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1955, vol. 9, p. 246,249
[2] Journal of the Chemical Society, 1955, p. 2782,2784
  • 7
  • [ 17213-57-9 ]
  • [ 65976-77-4 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1955, vol. 9, p. 246,249
  • 8
  • [ 4670-09-1 ]
  • [ 77-78-1 ]
  • [ 65976-77-4 ]
Reference: [1] Pharmaceutica Acta Helvetiae, 1951, vol. 26, p. 195,198
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