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[ CAS No. 73502-04-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 73502-04-2
Chemical Structure| 73502-04-2
Chemical Structure| 73502-04-2
Structure of 73502-04-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 73502-04-2 ]

CAS No. :73502-04-2 MDL No. :MFCD18398313
Formula : C9H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XJUWMWGTOQVFMH-UHFFFAOYSA-N
M.W : 152.19 Pubchem ID :13763657
Synonyms :

Calculated chemistry of [ 73502-04-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.03
TPSA : 29.46 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.92
Solubility : 1.84 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 3.9 mg/ml ; 0.0256 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.287 mg/ml ; 0.00188 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 73502-04-2 ]

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 [ 73502-04-2 ]

* 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 [ 73502-04-2 ]
  • Downstream synthetic route of [ 73502-04-2 ]

[ 73502-04-2 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 3168-59-0 ]
  • [ 73502-04-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 7, p. 819 - 824
[2] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 2, p. 311 - 315
[3] Journal of the American Chemical Society, 1953, vol. 75, p. 3197,3202
  • 2
  • [ 73502-03-1 ]
  • [ 73502-04-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 5, p. 1428 - 1433
  • 3
  • [ 56724-09-5 ]
  • [ 73502-04-2 ]
Reference: [1] Organic letters, 2002, vol. 4, # 16, p. 2711 - 2714
  • 4
  • [ 855949-35-8 ]
  • [ 73502-04-2 ]
Reference: [1] Journal of the American Chemical Society, 1953, vol. 75, p. 3197,3202
  • 5
  • [ 15175-54-9 ]
  • [ 73502-04-2 ]
Reference: [1] Tetrahedron, 1984, vol. 40, # 11, p. 1983 - 1994
  • 6
  • [ 5336-62-9 ]
  • [ 73502-04-2 ]
Reference: [1] Tetrahedron, 1984, vol. 40, # 11, p. 1983 - 1994
  • 7
  • [ 17734-35-9 ]
  • [ 73502-04-2 ]
Reference: [1] Tetrahedron, 1984, vol. 40, # 11, p. 1983 - 1994
  • 8
  • [ 7745-91-7 ]
  • [ 73502-04-2 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 2, p. 311 - 315
  • 9
  • [ 36942-56-0 ]
  • [ 73502-04-2 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 2, p. 311 - 315
  • 10
  • [ 60710-39-6 ]
  • [ 73502-04-2 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 2, p. 311 - 315
  • 11
  • [ 394-31-0 ]
  • [ 73502-04-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 5, p. 1428 - 1433
  • 12
  • [ 57772-57-3 ]
  • [ 73502-04-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 5, p. 1428 - 1433
  • 13
  • [ 857599-37-2 ]
  • [ 73502-04-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 5, p. 1428 - 1433
  • 14
  • [ 4685-47-6 ]
  • [ 52289-55-1 ]
  • [ 73502-04-2 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 2, p. 311 - 315
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