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[ CAS No. 402-46-0 ] {[proInfo.proName]}

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Chemical Structure| 402-46-0
Chemical Structure| 402-46-0
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Product Details of [ 402-46-0 ]

CAS No. :402-46-0 MDL No. :MFCD00025384
Formula : C6H6FNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :LFLSATHZMYYIAQ-UHFFFAOYSA-N
M.W :175.18 Pubchem ID :120231
Synonyms :

Calculated chemistry of [ 402-46-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.39
TPSA : 68.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 0.71
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 0.73
Log Po/w (SILICOS-IT) : 0.41
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 3.41 mg/ml ; 0.0195 mol/l
Class : Very soluble
Log S (Ali) : -1.73
Solubility : 3.28 mg/ml ; 0.0187 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.24
Solubility : 1.01 mg/ml ; 0.00577 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 402-46-0 ]

Signal Word:Warning Class:
Precautionary Statements:P301+P312+P330-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 402-46-0 ]

* 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 [ 402-46-0 ]
  • Downstream synthetic route of [ 402-46-0 ]

[ 402-46-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 402-46-0 ]
  • [ 371-42-6 ]
Reference: [1] Synthetic Communications, 2012, vol. 42, # 16, p. 2432 - 2439
  • 2
  • [ 349-88-2 ]
  • [ 402-46-0 ]
Reference: [1] Liebigs Annales, 1997, # 1, p. 141 - 154
[2] Collection of Czechoslovak Chemical Communications, 1996, vol. 61, # 8, p. 1205 - 1214
[3] Journal of the American Chemical Society, 1940, vol. 62, p. 511,512
[4] J. Gen. Chem. USSR (Engl. Transl.), 1967, vol. 37, p. 149 - 155[5] Zhurnal Obshchei Khimii, 1967, vol. 37, # 1, p. 163 - 170
[6] Collection of Czechoslovak Chemical Communications, 1984, vol. 49, # 5, p. 1182 - 1192
[7] Journal of the Chemical Society - Perkin Transactions 1, 1996, # 13, p. 1493 - 1498
[8] Journal of the Chemical Society - Perkin Transactions 1, 1996, # 13, p. 1493 - 1498
[9] Journal of the Chemical Society - Perkin Transactions 1, 1996, # 13, p. 1493 - 1498
[10] Patent: US5089499, 1992, A,
[11] Journal of Molecular Structure, 2014, vol. 1067, # 1, p. 43 - 51
[12] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 16, p. 4397 - 4406
[13] Molecules, 2018, vol. 23, # 7,
  • 3
  • [ 29083-05-4 ]
  • [ 402-46-0 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 24, p. 4523 - 4525
[2] Synthetic Communications, 2005, vol. 35, # 3, p. 417 - 425
  • 4
  • [ 371-42-6 ]
  • [ 402-46-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 29, p. 6951 - 6954
[2] Organic Letters, 2018, vol. 20, # 9, p. 2599 - 2602
  • 5
  • [ 824-80-6 ]
  • [ 402-46-0 ]
Reference: [1] Green Chemistry, 2015, vol. 17, # 3, p. 1395 - 1399
  • 6
  • [ 462-06-6 ]
  • [ 402-46-0 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1996, vol. 61, # 8, p. 1205 - 1214
[2] Collection of Czechoslovak Chemical Communications, 1984, vol. 49, # 5, p. 1182 - 1192
[3] Journal of the American Chemical Society, 1940, vol. 62, p. 511,512
[4] Journal of the American Chemical Society, 1940, vol. 62, p. 511,512
[5] Molecules, 2018, vol. 23, # 7,
  • 7
  • [ 10493-33-1 ]
  • [ 402-46-0 ]
  • [ 104517-35-3 ]
  • [ 66898-23-5 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1996, # 13, p. 1493 - 1498
  • 8
  • [ 24850-33-7 ]
  • [ 10493-33-1 ]
  • [ 402-46-0 ]
  • [ 104517-35-3 ]
  • [ 66898-23-5 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1996, # 13, p. 1493 - 1498
  • 9
  • [ 76-63-1 ]
  • [ 10493-33-1 ]
  • [ 402-46-0 ]
  • [ 104517-35-3 ]
  • [ 66898-23-5 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1996, # 13, p. 1493 - 1498
  • 10
  • [ 368-85-4 ]
  • [ 402-46-0 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1967, vol. 37, p. 149 - 155[2] Zhurnal Obshchei Khimii, 1967, vol. 37, # 1, p. 163 - 170
  • 11
  • [ 349-89-3 ]
  • [ 402-46-0 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1967, vol. 37, p. 149 - 155[2] Zhurnal Obshchei Khimii, 1967, vol. 37, # 1, p. 163 - 170
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