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[ CAS No. 836-43-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 836-43-1
Chemical Structure| 836-43-1
Structure of 836-43-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 836-43-1 ]

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Alternatived Products of [ 836-43-1 ]

Product Details of [ 836-43-1 ]

CAS No. :836-43-1 MDL No. :MFCD00004654
Formula : C14H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OEBIVOHKFYSBPE-UHFFFAOYSA-N
M.W : 214.26 Pubchem ID :70043
Synonyms :

Calculated chemistry of [ 836-43-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.55
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 2.68
Log Po/w (SILICOS-IT) : 3.27
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.239 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.503 mg/ml ; 0.00235 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.9
Solubility : 0.00272 mg/ml ; 0.0000127 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 836-43-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 836-43-1 ]

* 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 [ 836-43-1 ]
  • Downstream synthetic route of [ 836-43-1 ]

[ 836-43-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 836-43-1 ]
  • [ 5471-51-2 ]
Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 48, p. 7295 - 7299
  • 2
  • [ 836-43-1 ]
  • [ 501-94-0 ]
Reference: [1] Journal of the Chemical Society. Perkin transactions 1, 1980, vol. 1, p. 31 - 42
  • 3
  • [ 836-43-1 ]
  • [ 24807-40-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1982, # 9, p. 2051 - 2058
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1982, # 9, p. 2051 - 2058
  • 4
  • [ 836-43-1 ]
  • [ 68641-16-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 6, p. 2022 - 2031
[2] MedChemComm, 2015, vol. 6, # 4, p. 547 - 554
  • 5
  • [ 836-43-1 ]
  • [ 22171-15-9 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 17, p. 5887 - 5894
  • 6
  • [ 836-43-1 ]
  • [ 131719-55-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 20, p. 2950 - 2955
[2] Journal of Medicinal Chemistry, 2010, vol. 53, # 22, p. 7992 - 7999
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