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[ CAS No. 35387-94-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 35387-94-1
Chemical Structure| 35387-94-1
Chemical Structure| 35387-94-1
Structure of 35387-94-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 35387-94-1 ]

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Product Details of [ 35387-94-1 ]

CAS No. :35387-94-1 MDL No. :MFCD18397767
Formula : C8H9IO Boiling Point : -
Linear Structure Formula :- InChI Key :PUSZVWBYGSSEJV-UHFFFAOYSA-N
M.W : 248.06 Pubchem ID :58418948
Synonyms :

Calculated chemistry of [ 35387-94-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.62
TPSA : 9.23 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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.0639 mg/ml ; 0.000257 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.426 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0336 mg/ml ; 0.000136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 35387-94-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 35387-94-1 ]

* 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 [ 35387-94-1 ]
  • Downstream synthetic route of [ 35387-94-1 ]

[ 35387-94-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 35387-94-1 ]
  • [ 68-12-2 ]
  • [ 54884-55-8 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 8, p. 1732 - 1735
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