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[ CAS No. 7169-34-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7169-34-8
Chemical Structure| 7169-34-8
Chemical Structure| 7169-34-8
Structure of 7169-34-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7169-34-8 ]

CAS No. :7169-34-8 MDL No. :MFCD00051810
Formula : C8H6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MGKPCLNUSDGXGT-UHFFFAOYSA-N
M.W : 134.13 Pubchem ID :23556
Synonyms :
Benzofuran-3-one
Chemical Name :Benzofuran-3(2H)-one

Calculated chemistry of [ 7169-34-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.21
TPSA : 26.3 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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.73
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.22 mg/ml ; 0.00908 mol/l
Class : Soluble
Log S (Ali) : -1.63
Solubility : 3.15 mg/ml ; 0.0235 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.383 mg/ml ; 0.00286 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 7169-34-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7169-34-8 ]

* 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 [ 7169-34-8 ]
  • Downstream synthetic route of [ 7169-34-8 ]

[ 7169-34-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 7169-34-8 ]
  • [ 5735-53-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 6, p. 2670 - 2682
  • 2
  • [ 7169-34-8 ]
  • [ 27404-31-5 ]
Reference: [1] Pharmacy and Pharmacology Communications, 1999, vol. 5, # 3, p. 177 - 181
[2] Journal of Medicinal Chemistry, 1985, vol. 28, # 12, p. 1756 - 1759
  • 3
  • [ 7169-34-8 ]
  • [ 4687-25-6 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1992, vol. 31, # 8, p. 526 - 528
  • 4
  • [ 7169-34-8 ]
  • [ 17403-47-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 13, p. 3821 - 3830
  • 5
  • [ 7169-34-8 ]
  • [ 42933-43-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 13, p. 3821 - 3830
  • 6
  • [ 7169-34-8 ]
  • [ 84594-78-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 13, p. 3821 - 3830
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