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[ CAS No. 32968-44-8 ] {[proInfo.proName]}

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Chemical Structure| 32968-44-8
Chemical Structure| 32968-44-8
Structure of 32968-44-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 32968-44-8 ]

CAS No. :32968-44-8 MDL No. :MFCD00105462
Formula : C7H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 155.15 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 32968-44-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.56
TPSA : 52.33 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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 1.39
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.74 mg/ml ; 0.0177 mol/l
Class : Very soluble
Log S (Ali) : -1.99
Solubility : 1.59 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.26 mg/ml ; 0.00809 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 32968-44-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 32968-44-8 ]

* 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 [ 32968-44-8 ]
  • Downstream synthetic route of [ 32968-44-8 ]

[ 32968-44-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 2999-46-4 ]
  • [ 75-36-5 ]
  • [ 32968-44-8 ]
Reference: [1] Chemistry - A European Journal, 2011, vol. 17, # 51, p. 14450 - 14463
[2] Russian Journal of Organic Chemistry, 2006, vol. 42, # 7, p. 1031 - 1035
[3] Justus Liebigs Annalen der Chemie, 1975, p. 533 - 546
  • 2
  • [ 2999-46-4 ]
  • [ 108-24-7 ]
  • [ 32968-44-8 ]
Reference: [1] European Journal of Medicinal Chemistry, 1987, vol. 22, p. 283 - 292
  • 3
  • [ 2999-46-4 ]
  • [ 127-17-3 ]
  • [ 32968-44-8 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 52, p. 10524 - 10527
  • 4
  • [ 32968-44-8 ]
  • [ 7737-17-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 1987, vol. 22, p. 283 - 292
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