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[ CAS No. 1488-42-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1488-42-2
Chemical Structure| 1488-42-2
Structure of 1488-42-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1488-42-2 ]

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Product Details of [ 1488-42-2 ]

CAS No. :1488-42-2 MDL No. :MFCD00032129
Formula : C13H9IO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LUGVQQXOGHCZNN-UHFFFAOYSA-N
M.W : 324.11 Pubchem ID :73883
Synonyms :

Calculated chemistry of [ 1488-42-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.31
TPSA : 40.13 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.69
Log Po/w (WLOGP) : -1.82
Log Po/w (MLOGP) : 4.21
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.53
Solubility : 0.00954 mg/ml ; 0.0000294 mol/l
Class : Moderately soluble
Log S (Ali) : -4.22
Solubility : 0.0194 mg/ml ; 0.0000598 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.22
Solubility : 0.00197 mg/ml ; 0.00000607 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.81

Safety of [ 1488-42-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1488-42-2 ]

* 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 [ 1488-42-2 ]
  • Downstream synthetic route of [ 1488-42-2 ]

[ 1488-42-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1488-42-2 ]
  • [ 87-59-2 ]
  • [ 61-68-7 ]
Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 14, p. 4087 - 4096
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 11, p. 2093 - 2103
[3] Journal of Organic Chemistry, 1980, vol. 45, # 11, p. 2127 - 2131
  • 2
  • [ 1488-42-2 ]
  • [ 608-31-1 ]
  • [ 13625-57-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 9, p. 1272 - 1277
  • 3
  • [ 1488-42-2 ]
  • [ 591-19-5 ]
  • [ 13278-39-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 9, p. 1272 - 1277
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