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[ CAS No. 87771-41-3 ]

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3d Animation Molecule Structure of 87771-41-3
Chemical Structure| 87771-41-3
Chemical Structure| 87771-41-3
Structure of 87771-41-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 87771-41-3 ]

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Product Details of [ 87771-41-3 ]

CAS No. :87771-41-3 MDL No. :MFCD00134683
Formula : C11H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MNEFLNSJCTVLTJ-UHFFFAOYSA-N
M.W :178.23 Pubchem ID :13531419
Synonyms :

Calculated chemistry of [ 87771-41-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.26
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.44 mg/ml ; 0.00807 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 2.35 mg/ml ; 0.0132 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.187 mg/ml ; 0.00105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 87771-41-3 ]

Signal Word:Warning Class:N/A
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#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 87771-41-3 ]

* 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 [ 87771-41-3 ]
  • Downstream synthetic route of [ 87771-41-3 ]

[ 87771-41-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 13387-60-5 ]
  • [ 1999-85-5 ]
  • [ 80-24-0 ]
  • [ 721-26-6 ]
  • [ 87771-41-3 ]
  • [ 14860-89-0 ]
  • [ 40428-87-3 ]
Reference: [1] Patent: US6350921, 2002, B1, . Location in patent: Example 3
  • 2
  • [ 99-62-7 ]
  • [ 80937-33-3 ]
  • [ 1999-85-5 ]
  • [ 13387-60-5 ]
  • [ 721-26-6 ]
  • [ 87771-41-3 ]
  • [ 14860-89-0 ]
  • [ 40428-87-3 ]
Reference: [1] Patent: US6350921, 2002, B1, . Location in patent: Example 1
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