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[ CAS No. 87789-29-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 87789-29-5
Chemical Structure| 87789-29-5
Chemical Structure| 87789-29-5
Structure of 87789-29-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 87789-29-5 ]

CAS No. :87789-29-5 MDL No. :N/A
Formula : C6H5N3O2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :SBVCEYFBMGKJKV-UHFFFAOYSA-N
M.W : 215.25 Pubchem ID :6499361
Synonyms :

Calculated chemistry of [ 87789-29-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.98
TPSA : 132.67 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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.384 mg/ml ; 0.00178 mol/l
Class : Soluble
Log S (Ali) : -4.19
Solubility : 0.0137 mg/ml ; 0.0000639 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.58
Solubility : 5.66 mg/ml ; 0.0263 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.63

Safety of [ 87789-29-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 87789-29-5 ]

* 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 [ 87789-29-5 ]
  • Downstream synthetic route of [ 87789-29-5 ]

[ 87789-29-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 87789-29-5 ]
  • [ 87789-35-3 ]
Reference: [1] Patent: WO2009/42607, 2009, A1, . Location in patent: Page/Page column 94-95
  • 2
  • [ 87789-29-5 ]
  • [ 87789-35-3 ]
Reference: [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1983, vol. 23, # 5, p. 179 - 180
  • 3
  • [ 87789-23-9 ]
  • [ 87789-29-5 ]
Reference: [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1983, vol. 23, # 5, p. 179 - 180
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