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[ CAS No. 10222-61-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10222-61-4
Chemical Structure| 10222-61-4
Chemical Structure| 10222-61-4
Structure of 10222-61-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10222-61-4 ]

CAS No. :10222-61-4 MDL No. :MFCD11527607
Formula : C14H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZISCTCXYESUBGA-UHFFFAOYSA-N
M.W : 245.27 Pubchem ID :10014750
Synonyms :

Calculated chemistry of [ 10222-61-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.29
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.62
TPSA : 59.42 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) : -5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 3.88
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.89
Solubility : 0.0319 mg/ml ; 0.00013 mol/l
Class : Soluble
Log S (Ali) : -4.83
Solubility : 0.00367 mg/ml ; 0.000015 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.42
Solubility : 0.00928 mg/ml ; 0.0000378 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.24

Safety of [ 10222-61-4 ]

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 [ 10222-61-4 ]

* 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 [ 10222-61-4 ]
  • Downstream synthetic route of [ 10222-61-4 ]

[ 10222-61-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 107779-36-2 ]
  • [ 10222-61-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 26, p. 4893 - 4902
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 26, p. 4893 - 4902
  • 2
  • [ 542-69-8 ]
  • [ 15733-89-8 ]
  • [ 10222-61-4 ]
Reference: [1] Patent: US5319085, 1994, A,
  • 3
  • [ 5467-57-2 ]
  • [ 2372-45-4 ]
  • [ 10222-61-4 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1931, vol. 269, p. 422,425
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