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[ CAS No. 4282-32-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4282-32-0
Chemical Structure| 4282-32-0
Chemical Structure| 4282-32-0
Structure of 4282-32-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4282-32-0 ]

CAS No. :4282-32-0 MDL No. :MFCD00092317
Formula : C8H8O5 Boiling Point : -
Linear Structure Formula :- InChI Key :UWQOPFRNDNVUOA-UHFFFAOYSA-N
M.W : 184.15 Pubchem ID :303530
Synonyms :

Calculated chemistry of [ 4282-32-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.27
TPSA : 65.74 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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 0.02
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 4.29 mg/ml ; 0.0233 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 1.98 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.76
Solubility : 3.17 mg/ml ; 0.0172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.58

Safety of [ 4282-32-0 ]

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 [ 4282-32-0 ]

* 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 [ 4282-32-0 ]
  • Downstream synthetic route of [ 4282-32-0 ]

[ 4282-32-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 74-85-1 ]
  • [ 4282-32-0 ]
  • [ 120-61-6 ]
  • [ 611-13-2 ]
Reference: [1] Chemical Science, 2016, vol. 7, # 3, p. 2264 - 2274
  • 2
  • [ 110-00-9 ]
  • [ 67-56-1 ]
  • [ 56-23-5 ]
  • [ 611-13-2 ]
  • [ 4282-32-0 ]
Reference: [1] Russian Chemical Bulletin, 2013, vol. 62, # 1, p. 93 - 97[2] Izv. Akad. Nauk, Ser. Khim., 2013, vol. 62, # 1, p. 93 - 97
[3] Russian Chemical Bulletin, 2013, vol. 62, # 1, p. 93 - 97[4] Izv. Akad. Nauk, Ser. Khim., 2013, vol. 62, # 1, p. 93 - 97
  • 3
  • [ 74-85-1 ]
  • [ 4282-32-0 ]
  • [ 93-58-3 ]
  • [ 611-13-2 ]
Reference: [1] Chemical Science, 2016, vol. 7, # 3, p. 2264 - 2274
  • 4
  • [ 74-85-1 ]
  • [ 4282-32-0 ]
  • [ 120-61-6 ]
  • [ 53662-83-2 ]
  • [ 22163-52-6 ]
  • [ 636-09-9 ]
Reference: [1] Patent: US9321714, 2016, B1, . Location in patent: Page/Page column 10-12; 14
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