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[ CAS No. 121-66-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 121-66-4
Chemical Structure| 121-66-4
Chemical Structure| 121-66-4
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Product Details of [ 121-66-4 ]

CAS No. :121-66-4 MDL No. :MFCD00005326
Formula : C3H3N3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :MIHADVKEHAFNPG-UHFFFAOYSA-N
M.W : 145.14 Pubchem ID :8486
Synonyms :

Calculated chemistry of [ 121-66-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.34
TPSA : 112.97 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.64
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 0.64
Log Po/w (MLOGP) : -1.75
Log Po/w (SILICOS-IT) : -0.38
Consensus Log Po/w : -0.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.61
Solubility : 3.58 mg/ml ; 0.0247 mol/l
Class : Very soluble
Log S (Ali) : -2.78
Solubility : 0.238 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.29
Solubility : 73.8 mg/ml ; 0.508 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 121-66-4 ]

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 [ 121-66-4 ]

* 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 [ 121-66-4 ]
  • Downstream synthetic route of [ 121-66-4 ]

[ 121-66-4 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 121-66-4 ]
  • [ 3034-48-8 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1993, vol. 74, # 1-4, p. 249 - 260
[2] ChemMedChem, 2014, vol. 9, # 8, p. 1850 - 1859
[3] Proceedings - Indian Academy of Sciences, Section A, 1945, # 22, p. 362,376
[4] Helvetica Chimica Acta, 1950, vol. 33, p. 306,312
[5] Tetrahedron Letters, 1997, vol. 38, # 12, p. 2085 - 2086
[6] Patent: US5883110, 1999, A,
[7] Patent: US6080772, 2000, A,
[8] Patent: US5798374, 1998, A,
[9] Patent: US5883110, 1999, A,
[10] Russian Journal of General Chemistry, 2010, vol. 80, # 12, p. 2572 - 2589
  • 2
  • [ 121-66-4 ]
  • [ 71-41-0 ]
  • [ 3034-48-8 ]
Reference: [1] Patent: US6080772, 2000, A,
[2] Patent: US6080772, 2000, A,
[3] Patent: US6080772, 2000, A,
  • 3
  • [ 121-66-4 ]
  • [ 3034-47-7 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1993, vol. 74, # 1-4, p. 249 - 260
  • 4
  • [ 96-50-4 ]
  • [ 121-66-4 ]
Reference: [1] Proceedings - Indian Academy of Sciences, Section A, 1945, # 22, p. 362,376
[2] Galenica Acta, 1959, vol. 12, p. 249,252
[3] Journal of Organic Chemistry, 1955, vol. 20, p. 499,505
[4] Tetrahedron Letters, 1997, vol. 38, # 12, p. 2085 - 2086
[5] Russian Journal of General Chemistry, 2010, vol. 80, # 12, p. 2572 - 2589
  • 5
  • [ 59024-01-0 ]
  • [ 121-66-4 ]
Reference: [1] Canadian Journal of Chemistry, 1956, vol. 34, p. 1261,1267
[2] Synthetic Communications, 2001, vol. 31, # 19, p. 2921 - 2927
  • 6
  • [ 140-40-9 ]
  • [ 121-66-4 ]
Reference: [1] Proceedings - Indian Academy of Sciences, Section A, 1945, # 22, p. 362,376
[2] Yakugaku Zasshi, 1952, vol. 72, p. 1020[3] Chem.Abstr., 1952, p. 10286
  • 7
  • [ 2719-23-5 ]
  • [ 121-66-4 ]
Reference: [1] Patent: US2617809, 1950, ,
  • 8
  • [ 96-50-4 ]
  • [ 625-58-1 ]
  • [ 121-66-4 ]
Reference: [1] Annali di Chimica Applicata, 1948, vol. 38, p. 449,454
  • 9
  • [ 73430-27-0 ]
  • [ 17356-08-0 ]
  • [ 121-66-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 24, p. 7414 - 7417
  • 10
  • [ 121-66-4 ]
  • [ 108-24-7 ]
  • [ 140-40-9 ]
YieldReaction ConditionsOperation in experiment
91% With triethylamine In dichloromethane at 20℃; General procedure: To a solution of 2-amino-5-nitrothiazole (0.3 g, 0.0020 mol) in dichloromethane was added 1.2 molar equiv of triethylamine (TEA). After the reaction mixture was stirred at 5 °C for 15 min, acetic anhydride (0.0100 mol, 5 equiv), or respectively acyl chlorides (0.0022 mol, 1.1 equiv) were added drop-wise. The reaction mixture was stirred at room temperature for 4–24 h. After complete conversion, the solvent was removed in vacuo and the residue was neutralized with saturated NaHCO3 solution. The precipitated solids were recrystallized from a mixture of solvents.
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 5, p. 1626 - 1633
  • 11
  • [ 121-66-4 ]
  • [ 140-40-9 ]
Reference: [1] Annali di Chimica Applicata, 1948, vol. 38, p. 449,454
[2] Bulletin de la Societe Chimique de France, 1955, p. 1594,1596
[3] Galenica Acta, 1959, vol. 12, p. 249,252
  • 12
  • [ 121-66-4 ]
  • [ 5538-51-2 ]
  • [ 55981-09-4 ]
Reference: [1] European Journal of Medicinal Chemistry, 1978, vol. 13, # 6, p. 539 - 543
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