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[ CAS No. 3339-73-9 ] {[proInfo.proName]}

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Chemical Structure| 3339-73-9
Chemical Structure| 3339-73-9
Structure of 3339-73-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3339-73-9 ]

CAS No. :3339-73-9 MDL No. :MFCD00023096
Formula : C11H9NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :DXXHRZUOTPMGEH-UHFFFAOYSA-N
M.W : 219.19 Pubchem ID :76859
Synonyms :
Chemical Name :3-(1,3-Dioxoisoindolin-2-yl)propanoic acid

Calculated chemistry of [ 3339-73-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.11
TPSA : 74.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 1.0
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.79 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (Ali) : -2.14
Solubility : 1.6 mg/ml ; 0.0073 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.25
Solubility : 1.22 mg/ml ; 0.00558 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 3339-73-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3339-73-9 ]

* 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 [ 3339-73-9 ]
  • Downstream synthetic route of [ 3339-73-9 ]

[ 3339-73-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3339-73-9 ]
  • [ 574-98-1 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 7, p. 1634 - 1637
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