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[ CAS No. 88612-71-9 ] {[proInfo.proName]}

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Chemical Structure| 88612-71-9
Chemical Structure| 88612-71-9
Structure of 88612-71-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 88612-71-9 ]

CAS No. :88612-71-9 MDL No. :MFCD04039540
Formula : C12H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GBDJVIYRDRPISB-UHFFFAOYSA-N
M.W : 217.22 Pubchem ID :4615166
Synonyms :

Calculated chemistry of [ 88612-71-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.75
TPSA : 47.78 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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.607 mg/ml ; 0.00279 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.925 mg/ml ; 0.00426 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.116 mg/ml ; 0.000536 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 88612-71-9 ]

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 [ 88612-71-9 ]

* 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 [ 88612-71-9 ]
  • Downstream synthetic route of [ 88612-71-9 ]

[ 88612-71-9 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 101192-15-8 ]
  • [ 88612-71-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 2, p. 239 - 244
[2] Patent: US4650804, 1987, A,
[3] Molecules, 2009, vol. 14, # 2, p. 868 - 883
[4] Patent: WO2006/110477, 2006, A2, . Location in patent: Page/Page column 46
  • 2
  • [ 109-06-8 ]
  • [ 87-13-8 ]
  • [ 88612-71-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 13, p. 4773 - 4780
[2] Chemische Berichte, 1955, vol. 88, p. 1831,1837
[3] ACS Medicinal Chemistry Letters, 2010, vol. 1, # 6, p. 263 - 267
[4] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 6, p. 1710 - 1715
  • 3
  • [ 109-06-8 ]
  • [ 88612-71-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 2, p. 239 - 244
  • 4
  • [ 40516-46-9 ]
  • [ 88612-71-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 2, p. 239 - 244
  • 5
  • [ 88612-71-9 ]
  • [ 337909-10-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 2, p. 239 - 244
  • 6
  • [ 88612-71-9 ]
  • [ 68-12-2 ]
  • [ 337909-10-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 13, p. 4773 - 4780
[2] Molecules, 2009, vol. 14, # 2, p. 868 - 883
[3] ACS Medicinal Chemistry Letters, 2010, vol. 1, # 6, p. 263 - 267
[4] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 6, p. 1710 - 1715
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