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[ CAS No. 4808-69-9 ] {[proInfo.proName]}

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Chemical Structure| 4808-69-9
Chemical Structure| 4808-69-9
Structure of 4808-69-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4808-69-9 ]

CAS No. :4808-69-9 MDL No. :MFCD01646153
Formula : C6H7NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :QFPGRDDFLCHSMR-UHFFFAOYSA-N
M.W : 173.19 Pubchem ID :271587
Synonyms :

Calculated chemistry of [ 4808-69-9 ]

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 : 39.06
TPSA : 75.64 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) : -7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.36
Log Po/w (XLOGP3) : 0.0
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : -0.15
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : 0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.25
Solubility : 9.71 mg/ml ; 0.0561 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 12.6 mg/ml ; 0.0725 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.76
Solubility : 3.02 mg/ml ; 0.0175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 4808-69-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4808-69-9 ]

* 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 [ 4808-69-9 ]
  • Downstream synthetic route of [ 4808-69-9 ]

[ 4808-69-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 109-06-8 ]
  • [ 4808-69-9 ]
Reference: [1] Journal of the American Chemical Society, 1943, vol. 65, p. 2233,2235
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 17, p. 2443
  • 2
  • [ 109-06-8 ]
  • [ 7664-93-9 ]
  • [ 7446-11-9 ]
  • [ 4808-69-9 ]
Reference: [1] Journal of the American Chemical Society, 1943, vol. 65, p. 2233,2235
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