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[ CAS No. 40047-23-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 40047-23-2
Chemical Structure| 40047-23-2
Chemical Structure| 40047-23-2
Structure of 40047-23-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40047-23-2 ]

CAS No. :40047-23-2 MDL No. :MFCD01549019
Formula : C9H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HJUFFOMJRAXIRF-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :22350191
Synonyms :

Calculated chemistry of [ 40047-23-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 47.28
TPSA : 73.32 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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.75
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.39
Consensus Log Po/w : 1.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.432 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.136 mg/ml ; 0.000768 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.08
Solubility : 1.47 mg/ml ; 0.00832 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 40047-23-2 ]

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 [ 40047-23-2 ]

* 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 [ 40047-23-2 ]
  • Downstream synthetic route of [ 40047-23-2 ]

[ 40047-23-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 98081-83-5 ]
  • [ 40047-23-2 ]
Reference: [1] Patent: WO2008/157270, 2008, A1, . Location in patent: Page/Page column 77
[2] Patent: US2007/259910, 2007, A1, . Location in patent: Page/Page column 22
  • 2
  • [ 16732-73-3 ]
  • [ 40047-23-2 ]
Reference: [1] ChemMedChem, 2018, vol. 13, # 23, p. 2522 - 2529
[2] Letters in Organic Chemistry, 2011, vol. 8, # 1, p. 48 - 52
  • 3
  • [ 40047-22-1 ]
  • [ 40047-23-2 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 1605,1608
[2] Journal of the Chemical Society, 1948, p. 1605,1608
  • 4
  • [ 24239-67-6 ]
  • [ 40047-23-2 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 1605,1608
  • 5
  • [ 40047-21-0 ]
  • [ 40047-23-2 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 1605,1608
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