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[ CAS No. 40359-34-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 40359-34-0
Chemical Structure| 40359-34-0
Chemical Structure| 40359-34-0
Structure of 40359-34-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40359-34-0 ]

CAS No. :40359-34-0 MDL No. :MFCD02629604
Formula : C10H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :BRNZMMUFVVXGGN-UHFFFAOYSA-N
M.W : 194.18 Pubchem ID :5151625
Synonyms :

Calculated chemistry of [ 40359-34-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.22
TPSA : 52.6 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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.67 mg/ml ; 0.00862 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.852 mg/ml ; 0.00439 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.521 mg/ml ; 0.00269 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 40359-34-0 ]

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 [ 40359-34-0 ]

* 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 [ 40359-34-0 ]
  • Downstream synthetic route of [ 40359-34-0 ]

[ 40359-34-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 90-02-8 ]
  • [ 96-32-2 ]
  • [ 40359-34-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 46, p. 8065 - 8072
[2] Journal of Chemical Research, Miniprint, 1987, # 12, p. 3144 - 3177
[3] Journal of Medicinal Chemistry, 1969, vol. 12, # 3, p. 420 - 424
  • 2
  • [ 67-56-1 ]
  • [ 6280-80-4 ]
  • [ 40359-34-0 ]
Reference: [1] Journal of Chemical Sciences (Bangalore), 2012, vol. 124, # 4, p. 857 - 863,7
[2] Organic and Biomolecular Chemistry, 2013, vol. 11, # 36, p. 6036 - 6046
[3] Chemische Berichte, 1898, vol. 31, p. 2809
  • 3
  • [ 90-02-8 ]
  • [ 96-34-4 ]
  • [ 40359-34-0 ]
Reference: [1] Patent: US5364880, 1994, A,
  • 4
  • [ 89-95-2 ]
  • [ 96-34-4 ]
  • [ 40359-34-0 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2000, vol. 39, # 4, p. 277 - 282
  • 5
  • [ 90-02-8 ]
  • [ 40359-34-0 ]
Reference: [1] Chemische Berichte, 1898, vol. 31, p. 2809
  • 6
  • [ 40359-34-0 ]
  • [ 97388-49-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1969, vol. 12, # 3, p. 420 - 424
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