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[ CAS No. 134-47-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 134-47-4
Chemical Structure| 134-47-4
Structure of 134-47-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 134-47-4 ]

CAS No. :134-47-4 MDL No. :MFCD00035715
Formula : C21H16N2O9S2 Boiling Point : -
Linear Structure Formula :- InChI Key :PCGISRHGYLRXSR-UHFFFAOYSA-N
M.W : 504.49 Pubchem ID :67254
Synonyms :
AMI-1;free acid;Urea J Acid

Calculated chemistry of [ 134-47-4 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 9.0
Num. H-bond donors : 6.0
Molar Refractivity : 123.94
TPSA : 207.09 Ų

Pharmacokinetics

GI absorption : Low
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) : -8.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.37
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 5.32
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : -0.34
Consensus Log Po/w : 1.71

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -4.12
Solubility : 0.0381 mg/ml ; 0.0000755 mol/l
Class : Moderately soluble
Log S (Ali) : -5.74
Solubility : 0.000925 mg/ml ; 0.00000183 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.68
Solubility : 0.00104 mg/ml ; 0.00000207 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.05

Safety of [ 134-47-4 ]

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

Application In Synthesis of [ 134-47-4 ]

* 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 [ 134-47-4 ]
  • Downstream synthetic route of [ 134-47-4 ]

[ 134-47-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 32315-10-9 ]
  • [ 87-02-5 ]
  • [ 134-47-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 6, p. 1241 - 1253
  • 2
  • [ 75-44-5 ]
  • [ 87-02-5 ]
  • [ 134-47-4 ]
Reference: [1] Patent: DE116200, , ,
[2] Journal fuer Praktische Chemie (Leipzig), 1921, vol. <2> 103, p. 135,136, 151, 153
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