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[ CAS No. 14097-39-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 14097-39-3
Chemical Structure| 14097-39-3
Chemical Structure| 14097-39-3
Structure of 14097-39-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14097-39-3 ]

CAS No. :14097-39-3 MDL No. :MFCD01444792
Formula : C10H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :BMLTXAQSFDCMHA-UHFFFAOYSA-N
M.W : 163.22 Pubchem ID :26458
Synonyms :

Calculated chemistry of [ 14097-39-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.71
TPSA : 23.47 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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.21 mg/ml ; 0.00743 mol/l
Class : Soluble
Log S (Ali) : -1.54
Solubility : 4.73 mg/ml ; 0.0289 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.703 mg/ml ; 0.00431 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 14097-39-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14097-39-3 ]

* 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 [ 14097-39-3 ]
  • Downstream synthetic route of [ 14097-39-3 ]

[ 14097-39-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 23824-24-0 ]
  • [ 14097-39-3 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 1, p. 288 - 292
  • 2
  • [ 54893-54-8 ]
  • [ 14097-39-3 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 327,330
[2] Journal of the American Chemical Society, 1934, vol. 56, p. 1769
  • 3
  • [ 33543-62-3 ]
  • [ 14097-39-3 ]
Reference: [1] Journal of the American Chemical Society, 1934, vol. 56, p. 1769
  • 4
  • [ 82-54-2 ]
  • [ 14097-39-3 ]
Reference: [1] Journal of the Chemical Society, 1912, vol. 101, p. 1607
[2] Journal of the Chemical Society, 1912, vol. 101, p. 1607
  • 5
  • [ 550-10-7 ]
  • [ 14097-39-3 ]
Reference: [1] Journal of the Chemical Society, 1912, vol. 101, p. 1607
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