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[ CAS No. 138731-14-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 138731-14-3
Chemical Structure| 138731-14-3
Chemical Structure| 138731-14-3
Structure of 138731-14-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 138731-14-3 ]

CAS No. :138731-14-3 MDL No. :MFCD09027048
Formula : C12H11NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :CAVYPAYXEMVXMS-UHFFFAOYSA-N
M.W : 233.22 Pubchem ID :18071365
Synonyms :

Calculated chemistry of [ 138731-14-3 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.17
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.34
TPSA : 79.39 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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.409 mg/ml ; 0.00176 mol/l
Class : Soluble
Log S (Ali) : -3.43
Solubility : 0.0869 mg/ml ; 0.000373 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.167 mg/ml ; 0.000714 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 138731-14-3 ]

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

Application In Synthesis of [ 138731-14-3 ]

* 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 [ 138731-14-3 ]
  • Downstream synthetic route of [ 138731-14-3 ]

[ 138731-14-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 138731-14-3 ]
  • [ 117140-77-9 ]
Reference: [1] Journal of Chemical Research, Miniprint, 2000, # 6, p. 751 - 770
[2] Journal of Organic Chemistry, 1953, vol. 18, p. 345,356
[3] Patent: US2003/212113, 2003, A1,
[4] Patent: US2002/37856, 2002, A1,
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