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[ CAS No. 37418-88-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 37418-88-5
Chemical Structure| 37418-88-5
Chemical Structure| 37418-88-5
Structure of 37418-88-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 37418-88-5 ]

CAS No. :37418-88-5 MDL No. :MFCD00011557
Formula : C8H4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :CCTOEAMRIIXGDJ-UHFFFAOYSA-N
M.W : 164.12 Pubchem ID :96580
Synonyms :
Chemical Name :4-Hydroxyisobenzofuran-1,3-dione

Calculated chemistry of [ 37418-88-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.21
TPSA : 63.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.12 mg/ml ; 0.00682 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.606 mg/ml ; 0.00369 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.88
Solubility : 2.15 mg/ml ; 0.0131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 37418-88-5 ]

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 [ 37418-88-5 ]

* 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 [ 37418-88-5 ]
  • Downstream synthetic route of [ 37418-88-5 ]

[ 37418-88-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 37418-88-5 ]
  • [ 36669-02-0 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 5092,5094
[2] Patent: US6017919, 2000, A,
[3] Patent: WO2017/212329, 2017, A1,
[4] Patent: WO2008/115516, 2008, A2,
  • 2
  • [ 67-56-1 ]
  • [ 37418-88-5 ]
  • [ 36669-02-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 2, p. 482 - 491
[2] Journal of the American Chemical Society, 1955, vol. 77, p. 5092,5094
[3] Chimia, 1996, vol. 50, # 11, p. 530 - 532
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