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[ CAS No. 65938-77-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 65938-77-4
Chemical Structure| 65938-77-4
Chemical Structure| 65938-77-4
Structure of 65938-77-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 65938-77-4 ]

CAS No. :65938-77-4 MDL No. :MFCD00661363
Formula : C6H8N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :HXURYNQXMBRJLU-UHFFFAOYSA-N
M.W : 172.20 Pubchem ID :3614199
Synonyms :

Calculated chemistry of [ 65938-77-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.2
TPSA : 81.43 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) : -7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.89
Log Po/w (XLOGP3) : 0.11
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : -0.06
Consensus Log Po/w : 0.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.31
Solubility : 8.35 mg/ml ; 0.0485 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 7.26 mg/ml ; 0.0421 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.97
Solubility : 1.83 mg/ml ; 0.0106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 65938-77-4 ]

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

Application In Synthesis of [ 65938-77-4 ]

* 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 [ 65938-77-4 ]
  • Downstream synthetic route of [ 65938-77-4 ]

[ 65938-77-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1336-21-6 ]
  • [ 96042-30-7 ]
  • [ 18368-58-6 ]
  • [ 65938-77-4 ]
Reference: [1] Patent: US2003/87920, 2003, A1,
  • 2
  • [ 3510-66-5 ]
  • [ 13598-45-3 ]
  • [ 110-18-9 ]
  • [ 7446-09-5 ]
  • [ 65938-77-4 ]
Reference: [1] Patent: US6017945, 2000, A,
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