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[ CAS No. 1424-51-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1424-51-7
Chemical Structure| 1424-51-7
Chemical Structure| 1424-51-7
Structure of 1424-51-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1424-51-7 ]

CAS No. :1424-51-7 MDL No. :MFCD02101420
Formula : C9H7NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :VYULCLGNLSTLFX-XBXARRHUSA-N
M.W : 193.22 Pubchem ID :1711930
Synonyms :

Calculated chemistry of [ 1424-51-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.43
TPSA : 66.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 2.58
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 2.49 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (Ali) : -2.0
Solubility : 1.92 mg/ml ; 0.00995 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.5
Solubility : 0.608 mg/ml ; 0.00315 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.83

Safety of [ 1424-51-7 ]

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 [ 1424-51-7 ]

* 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 [ 1424-51-7 ]
  • Downstream synthetic route of [ 1424-51-7 ]

[ 1424-51-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1424-50-6 ]
  • [ 1424-51-7 ]
Reference: [1] Journal of the Chemical Society, 1964, p. 4962 - 4971
[2] Journal of Organic Chemistry USSR (English Translation), 1967, vol. 3, p. 1556 - 1558[3] Zhurnal Organicheskoi Khimii, 1967, vol. 3, # 9, p. 1599 - 1601
[4] Patent: WO2013/40863, 2013, A1, . Location in patent: Page/Page column 116-117
  • 2
  • [ 98-09-9 ]
  • [ 1424-51-7 ]
Reference: [1] Journal of the Chemical Society, 1964, p. 4962 - 4971
  • 3
  • [ 873-55-2 ]
  • [ 1424-51-7 ]
Reference: [1] Patent: WO2013/40863, 2013, A1,
  • 4
  • [ 16483-57-1 ]
  • [ 1424-51-7 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1967, vol. 3, p. 1556 - 1558[2] Zhurnal Organicheskoi Khimii, 1967, vol. 3, # 9, p. 1599 - 1601
  • 5
  • [ 920-34-3 ]
  • [ 873-55-2 ]
  • [ 1424-51-7 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1967, vol. 3, p. 1556 - 1558[2] Zhurnal Organicheskoi Khimii, 1967, vol. 3, # 9, p. 1599 - 1601
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