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[ CAS No. 459-05-2 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 459-05-2
Chemical Structure| 459-05-2
Structure of 459-05-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 459-05-2 ]

CAS No. :459-05-2 MDL No. :MFCD00041180
Formula : C7H7FN2S Boiling Point : -
Linear Structure Formula :- InChI Key :BRWKXKNZRVALNZ-UHFFFAOYSA-N
M.W : 170.21 Pubchem ID :693061
Synonyms :

Calculated chemistry of [ 459-05-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.2
TPSA : 70.14 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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.07 mg/ml ; 0.00631 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.32 mg/ml ; 0.00188 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.52 mg/ml ; 0.00305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 459-05-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310-P305+P351+P338 UN#:2811
Hazard Statements:H301-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 459-05-2 ]

* 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 [ 459-05-2 ]
  • Downstream synthetic route of [ 459-05-2 ]

[ 459-05-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 459-05-2 ]
  • [ 348-40-3 ]
Reference: [1] Biological and Pharmaceutical Bulletin, 2002, vol. 25, # 3, p. 335 - 341
[2] Journal of the Indian Chemical Society, 1931, vol. 8, p. 147,163
[3] Patent: US2033949, 1933, ,
[4] Journal of the Chemical Society [Section] C: Organic, 1969, p. 268 - 272
[5] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 16, p. 5678 - 5682
[6] Acta Poloniae Pharmaceutica - Drug Research, 2009, vol. 66, # 4, p. 387 - 392
[7] Medicinal Chemistry Research, 2013, vol. 22, # 9, p. 4211 - 4222
[8] Chemical Biology and Drug Design, 2016, p. 354 - 362
[9] Journal of Medicinal Chemistry, 2016, vol. 59, # 21, p. 9814 - 9824
[10] Patent: US2061186, 1933, ,
  • 2
  • [ 459-05-2 ]
  • [ 78364-55-3 ]
Reference: [1] Chemical Biology and Drug Design, 2016, p. 354 - 362
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