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[ CAS No. 1245-13-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1245-13-2
Chemical Structure| 1245-13-2
Structure of 1245-13-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1245-13-2 ]

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Product Details of [ 1245-13-2 ]

CAS No. :1245-13-2 MDL No. :MFCD00068342
Formula : C20H12N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :AFYNADDZULBEJA-UHFFFAOYSA-N
M.W : 344.32 Pubchem ID :71068
Synonyms :

Calculated chemistry of [ 1245-13-2 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 96.4
TPSA : 100.38 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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 3.21
Log Po/w (WLOGP) : 3.85
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 3.28
Consensus Log Po/w : 2.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.37
Solubility : 0.0147 mg/ml ; 0.0000428 mol/l
Class : Moderately soluble
Log S (Ali) : -4.99
Solubility : 0.00352 mg/ml ; 0.0000102 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.23
Solubility : 0.000201 mg/ml ; 0.000000585 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.54

Safety of [ 1245-13-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1245-13-2 ]

* 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 [ 1245-13-2 ]
  • Downstream synthetic route of [ 1245-13-2 ]

[ 1245-13-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 91-56-5 ]
  • [ 513-86-0 ]
  • [ 1245-13-2 ]
Reference: [1] Russian Chemical Bulletin, 2010, vol. 59, # 4, p. 724 - 732
[2] Journal of the American Chemical Society, 1942, vol. 64, p. 1897,1898
  • 2
  • [ 66-71-7 ]
  • [ 5743-04-4 ]
  • [ 1245-13-2 ]
Reference: [1] Zeitschrift fur Anorganische und Allgemeine Chemie, 2013, vol. 639, # 3-4, p. 558 - 562
  • 3
  • [ 91-56-5 ]
  • [ 4091-39-8 ]
  • [ 1245-13-2 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 2705,2707
  • 4
  • [ 91-56-5 ]
  • [ 431-03-8 ]
  • [ 1245-13-2 ]
Reference: [1] Chemistry - A European Journal, 2004, vol. 10, # 15, p. 3685 - 3696
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