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[ CAS No. 111291-97-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 111291-97-5
Chemical Structure| 111291-97-5
Chemical Structure| 111291-97-5
Structure of 111291-97-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 111291-97-5 ]

CAS No. :111291-97-5 MDL No. :MFCD09037869
Formula : C13H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FWAUARVBLKIMRS-UHFFFAOYSA-N
M.W : 202.25 Pubchem ID :13965008
Synonyms :

Calculated chemistry of [ 111291-97-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.31
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.12
TPSA : 26.3 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) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.04
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 3.31
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.165 mg/ml ; 0.000816 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.12 mg/ml ; 0.000593 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0833 mg/ml ; 0.000412 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 111291-97-5 ]

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 [ 111291-97-5 ]

* 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 [ 111291-97-5 ]
  • Downstream synthetic route of [ 111291-97-5 ]

[ 111291-97-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 111291-97-5 ]
  • [ 10602-00-3 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 15, p. 3618 - 3624
  • 2
  • [ 59247-47-1 ]
  • [ 1066-54-2 ]
  • [ 111291-97-5 ]
Reference: [1] Patent: US4818819, 1989, A,
  • 3
  • [ 865-47-4 ]
  • [ 62480-31-3 ]
  • [ 111291-97-5 ]
Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 40, p. 12086 - 12087
  • 4
  • [ 111291-96-4 ]
  • [ 111291-97-5 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 15, p. 3618 - 3624
[2] Journal of Organic Chemistry, 1988, vol. 53, # 1, p. 35 - 38
[3] Journal of the American Chemical Society, 2015, vol. 137, # 10, p. 3585 - 3591
  • 5
  • [ 59247-47-1 ]
  • [ 111291-97-5 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 1, p. 35 - 38
[2] Journal of Organic Chemistry, 1989, vol. 54, # 15, p. 3618 - 3624
  • 6
  • [ 586-75-4 ]
  • [ 111291-97-5 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 15, p. 3618 - 3624
  • 7
  • [ 1066-54-2 ]
  • [ 111291-97-5 ]
Reference: [1] Patent: US4818819, 1989, A,
  • 8
  • [ 120363-13-5 ]
  • [ 111291-97-5 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 10, p. 3585 - 3591
  • 9
  • [ 619-58-9 ]
  • [ 111291-97-5 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 10, p. 3585 - 3591
  • 10
  • [ 1711-02-0 ]
  • [ 111291-97-5 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 10, p. 3585 - 3591
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