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[ CAS No. 3424-43-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3424-43-9
Chemical Structure| 3424-43-9
Chemical Structure| 3424-43-9
Structure of 3424-43-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3424-43-9 ]

CAS No. :3424-43-9 MDL No. :MFCD01871481
Formula : C9H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :UEZSEPUDNLUVNJ-UHFFFAOYSA-N
M.W :181.19 Pubchem ID :3299500
Synonyms :

Calculated chemistry of [ 3424-43-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.12
TPSA : 59.16 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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 0.52
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 6.66 mg/ml ; 0.0368 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 8.41 mg/ml ; 0.0464 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.287 mg/ml ; 0.00158 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 3424-43-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3424-43-9 ]

* 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 [ 3424-43-9 ]
  • Downstream synthetic route of [ 3424-43-9 ]

[ 3424-43-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3424-43-9 ]
  • [ 3279-76-3 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 183,191
[2] Journal of Organic Chemistry, 1954, vol. 19, p. 183,191
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