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[ CAS No. 1533519-87-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1533519-87-7
Chemical Structure| 1533519-87-7
Structure of 1533519-87-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1533519-87-7 ]

CAS No. :1533519-87-7 MDL No. :MFCD26131467
Formula : C15H15NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :DDBGBBLAOJBGGO-UHFFFAOYSA-N
M.W : 273.28 Pubchem ID :86583069
Synonyms :

Calculated chemistry of [ 1533519-87-7 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 76.09
TPSA : 100.62 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 3.27
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.0478 mg/ml ; 0.000175 mol/l
Class : Soluble
Log S (Ali) : -4.93
Solubility : 0.00319 mg/ml ; 0.0000117 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.31
Solubility : 0.0133 mg/ml ; 0.0000486 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.42

Safety of [ 1533519-87-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1533519-87-7 ]

* 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 [ 1533519-87-7 ]
  • Downstream synthetic route of [ 1533519-87-7 ]

[ 1533519-87-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1533519-87-7 ]
  • [ 1151516-14-1 ]
Reference: [1] Patent: WO2014/8295, 2014, A1,
[2] Patent: WO2014/8295, 2014, A1,
  • 2
  • [ 1533519-87-7 ]
  • [ 1533519-84-4 ]
Reference: [1] Patent: WO2014/8295, 2014, A1,
  • 3
  • [ 1533519-87-7 ]
  • [ 1533519-85-5 ]
Reference: [1] Patent: WO2014/8295, 2014, A1,
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