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[ CAS No. 2226-96-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2226-96-2
Chemical Structure| 2226-96-2
Structure of 2226-96-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2226-96-2 ]

CAS No. :2226-96-2 MDL No. :MFCD00006478
Formula : C9H18NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UZFMOKQJFYMBGY-UHFFFAOYSA-N
M.W : 172.24 Pubchem ID :137994
Synonyms :
4-Hydroxy-TEMPO

Calculated chemistry of [ 2226-96-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.94
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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : -4.26
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.47
Consensus Log Po/w : -0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.42
Solubility : 6.48 mg/ml ; 0.0376 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 21.9 mg/ml ; 0.127 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.75
Solubility : 30.9 mg/ml ; 0.179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 2226-96-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2226-96-2 ]

* 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 [ 2226-96-2 ]
  • Downstream synthetic route of [ 2226-96-2 ]

[ 2226-96-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2226-96-2 ]
  • [ 79-41-4 ]
  • [ 760-93-0 ]
Reference: [1] Patent: US2003/181763, 2003, A1,
  • 2
  • [ 7758-89-6 ]
  • [ 2226-96-2 ]
  • [ 309752-65-6 ]
  • [ 78119-82-1 ]
Reference: [1] Patent: EP1186588, 2002, A1,
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