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[ CAS No. 406719-77-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 406719-77-5
Chemical Structure| 406719-77-5
Structure of 406719-77-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 406719-77-5 ]

CAS No. :406719-77-5 MDL No. :MFCD05664844
Formula : C6H3NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :ISGHIGMGRPSNGM-UHFFFAOYSA-N
M.W : 153.16 Pubchem ID :21942578
Synonyms :

Calculated chemistry of [ 406719-77-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.99
TPSA : 89.33 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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 1.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.23 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (Ali) : -2.65
Solubility : 0.342 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.11
Solubility : 11.9 mg/ml ; 0.0776 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 406719-77-5 ]

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 [ 406719-77-5 ]

* 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 [ 406719-77-5 ]
  • Downstream synthetic route of [ 406719-77-5 ]

[ 406719-77-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 51770-04-8 ]
  • [ 406719-77-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 8, p. 2179 - 2185
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