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[ CAS No. 13195-50-1 ] {[proInfo.proName]}

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Chemical Structure| 13195-50-1
Chemical Structure| 13195-50-1
Structure of 13195-50-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13195-50-1 ]

CAS No. :13195-50-1 MDL No. :MFCD00022493
Formula : C4H2BrNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :ZPNFMDYBAQDFDY-UHFFFAOYSA-N
M.W : 208.03 Pubchem ID :83222
Synonyms :

Calculated chemistry of [ 13195-50-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.84
TPSA : 74.06 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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.122 mg/ml ; 0.000585 mol/l
Class : Soluble
Log S (Ali) : -4.0
Solubility : 0.0207 mg/ml ; 0.0000996 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.91
Solubility : 2.58 mg/ml ; 0.0124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 13195-50-1 ]

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 [ 13195-50-1 ]

* 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 [ 13195-50-1 ]
  • Downstream synthetic route of [ 13195-50-1 ]

[ 13195-50-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1003-09-4 ]
  • [ 13195-50-1 ]
Reference: [1] Journal of Materials Chemistry, 2000, vol. 10, # 9, p. 2069 - 2080
[2] Organic and Biomolecular Chemistry, 2006, vol. 4, # 2, p. 359 - 366
[3] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1982, vol. 18, # 2, p. 127 - 130[4] Khimiya Geterotsiklicheskikh Soedinenii, 1982, vol. 18, # 2, p. 167 - 170
[5] Justus Liebigs Annalen der Chemie, 1934, vol. 512, p. 136,156
[6] Journal of the American Chemical Society, 1935, vol. 57, p. 1763
[7] Journal of Chemical Research, Miniprint, 1983, # 3, p. 725 - 754
  • 2
  • [ 609-40-5 ]
  • [ 13195-50-1 ]
Reference: [1] Journal of the American Chemical Society, 1938, vol. 60, p. 2906,2908
  • 3
  • [ 609-40-5 ]
  • [ 7726-95-6 ]
  • [ 13195-50-1 ]
  • [ 40492-18-0 ]
  • [ 3958-03-0 ]
Reference: [1] Journal of the American Chemical Society, 1938, vol. 60, p. 2906,2908
  • 4
  • [ 13195-50-1 ]
  • [ 108-24-7 ]
  • [ 68236-26-0 ]
YieldReaction ConditionsOperation in experiment
35% at 100℃; for 0.5 h; To a solution of 2-bromo-5-nitrothiophene (2 g, 10 mmol) in acetic acid (15 mL) and acetic anhydride (15 mL) was added iron powder (2.8 g, 50 mmol). The reaction was heated under 100°C for 30 minutes. The reaction mixture was put into 2M NaOH aqueous (100 mL) and extracted with EtOAc (100 mL x 3). The combined organic phase was dried over Na2S04, filtered, and concentrated. The crude product was purified on ISCO columns. Fractions containing pure product were combined and evaporated to give 70 (0.76 g, 35percent) as a yellow oil.
Reference: [1] Patent: WO2015/54283, 2015, A1, . Location in patent: Paragraph 00550
[2] Patent: WO2014/59333, 2014, A1, . Location in patent: Paragraph 00472
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