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[ CAS No. 6325-93-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6325-93-5
Chemical Structure| 6325-93-5
Chemical Structure| 6325-93-5
Structure of 6325-93-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6325-93-5 ]

CAS No. :6325-93-5 MDL No. :MFCD00007937
Formula : C6H6N2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :QWKKYJLAUWFPDB-UHFFFAOYSA-N
M.W : 202.19 Pubchem ID :22784
Synonyms :

Calculated chemistry of [ 6325-93-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.26
TPSA : 114.36 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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.1
Log Po/w (XLOGP3) : 0.64
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : -0.74
Log Po/w (SILICOS-IT) : -2.11
Consensus Log Po/w : -0.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 3.98 mg/ml ; 0.0197 mol/l
Class : Very soluble
Log S (Ali) : -2.62
Solubility : 0.489 mg/ml ; 0.00242 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.35
Solubility : 9.03 mg/ml ; 0.0447 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 6325-93-5 ]

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 [ 6325-93-5 ]

* 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 [ 6325-93-5 ]
  • Downstream synthetic route of [ 6325-93-5 ]

[ 6325-93-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 6325-93-5 ]
  • [ 98-74-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, p. 1909 - 1914[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 10, p. 2142 - 2147
  • 2
  • [ 6325-93-5 ]
  • [ 144-80-9 ]
Reference: [1] Patent: WO2017/156181, 2017, A1,
  • 3
  • [ 6325-93-5 ]
  • [ 73901-01-6 ]
Reference: [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 5, p. 913 - 918
  • 4
  • [ 6325-93-5 ]
  • [ 349-96-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, p. 1909 - 1914[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 10, p. 2142 - 2147
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