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[ CAS No. 59777-72-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 59777-72-9
Chemical Structure| 59777-72-9
Chemical Structure| 59777-72-9
Structure of 59777-72-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 59777-72-9 ]

CAS No. :59777-72-9 MDL No. :MFCD00455715
Formula : C9H11NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :CYFKZTWSLPKROH-UHFFFAOYSA-N
M.W : 229.25 Pubchem ID :4652880
Synonyms :

Calculated chemistry of [ 59777-72-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.52
TPSA : 94.84 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) : -7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.23
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 0.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 6.72 mg/ml ; 0.0293 mol/l
Class : Very soluble
Log S (Ali) : -1.94
Solubility : 2.65 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.81 mg/ml ; 0.00353 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 59777-72-9 ]

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 [ 59777-72-9 ]

* 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 [ 59777-72-9 ]
  • Downstream synthetic route of [ 59777-72-9 ]

[ 59777-72-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 59777-72-9 ]
  • [ 936-16-3 ]
Reference: [1] Synlett, 2012, # 4, p. 595 - 600
  • 2
  • [ 541-41-3 ]
  • [ 3306-62-5 ]
  • [ 59777-72-9 ]
Reference: [1] Patent: US4897105, 1990, A,
  • 3
  • [ 64-17-5 ]
  • [ 81-07-2 ]
  • [ 59777-72-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 1, p. 210 - 219
[2] Chemische Berichte, 1887, vol. 20, p. 1603
[3] European Journal of Medicinal Chemistry, 2016, vol. 117, p. 167 - 178
  • 4
  • [ 81-07-2 ]
  • [ 59777-72-9 ]
Reference: [1] American Chemical Journal, 1889, vol. 11, p. 334
  • 5
  • [ 103008-54-4 ]
  • [ 59777-72-9 ]
Reference: [1] Journal of the Chinese Chemical Society, 2007, vol. 54, # 3, p. 771 - 777
  • 6
  • [ 64-17-5 ]
  • [ 632-24-6 ]
  • [ 59777-72-9 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 5, p. 877
[2] Chemische Berichte, 1887, vol. 20, p. 1603
  • 7
  • [ 88-19-7 ]
  • [ 59777-72-9 ]
Reference: [1] Chemische Berichte, 1887, vol. 20, p. 1603
[2] Chemische Berichte, 1887, vol. 20, p. 1603
  • 8
  • [ 632-24-6 ]
  • [ 75-03-6 ]
  • [ 59777-72-9 ]
Reference: [1] Chemische Berichte, 1887, vol. 20, p. 1603
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