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[ CAS No. 55661-33-1 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 55661-33-1
Chemical Structure| 55661-33-1
Chemical Structure| 55661-33-1
Structure of 55661-33-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55661-33-1 ]

CAS No. :55661-33-1 MDL No. :MFCD04113607
Formula : C4H6N2S Boiling Point : -
Linear Structure Formula :- InChI Key :JOZSYOPADROCMP-UHFFFAOYSA-N
M.W : 114.17 Pubchem ID :2756507
Synonyms :

Calculated chemistry of [ 55661-33-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.79
TPSA : 67.15 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) : -7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : -0.15
Log Po/w (WLOGP) : 0.45
Log Po/w (MLOGP) : -0.88
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 0.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.92
Solubility : 13.9 mg/ml ; 0.121 mol/l
Class : Very soluble
Log S (Ali) : -0.81
Solubility : 17.9 mg/ml ; 0.156 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.28
Solubility : 5.95 mg/ml ; 0.0521 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 55661-33-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P270-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338 UN#:2735
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 55661-33-1 ]

* 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 [ 55661-33-1 ]
  • Downstream synthetic route of [ 55661-33-1 ]

[ 55661-33-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 171268-82-9 ]
  • [ 7732-18-5 ]
  • [ 55661-33-1 ]
YieldReaction ConditionsOperation in experiment
72% With triphenylphosphine In tetrahydrofuran Preparation GG1
Thiazol-2-yl-methylamine
Azide Reduction
Triphenylphosphine (2.08 g, 7.9 mmol) was added to a solution of 2-azidomethyl-thiazole (1.11 g, 7.9 mmol) in THF (20 mL).
After 1 h, H2 O (214 μL) and ammonium hydroxide sol (0.5 mL) were added sequentially.
The reaction stirred overnight, was concentrated in vacuo, and purified by flash chromatography (5percent methanol/methylene chloride) to afford 645 mg of the title product as a tan oil (72percent).
1 H NMR (250 MHz, CDCl3) 6 7.7 (d, 1H, J=2.0 Hz); 7.25 (d, 1H, J=2.0 Hz); 4.2 (s, 2H); 1.7 (bs, 2H).
72% With triphenylphosphine In tetrahydrofuran Thiazol-2-yl-methylamine
Azide Reduction
Triphenylphosphine (2.08 g, 7.9 mmol) was added to a solution of thiazol-2-yl-methylazide (1.11 g, 7.9 mmol) in THF (20 mL).
After 1 hour, H2 O (214 μL) and ammonium hydroxide sol (0.5 mL) were added.
The reaction stirred overnight, was concentrated in vacuo, and purified by flash chromatography (5percent methanol/methylene chloride) to afford 645 mg of the title product as a tan oil (72percent).
1 H NMR (250 MHz, CDCl3) δ7.7 (d, 1H, J=2.0 Hz); 7.25 (d, 1H, J=2.0 Hz); 4.2 (s, 2H); 1.7 (bs, 2H).
Reference: [1] Patent: US5939398, 1999, A,
[2] Patent: US5698526, 1997, A,
  • 2
  • [ 13838-77-2 ]
  • [ 55661-33-1 ]
Reference: [1] Synthesis, 1996, # 5, p. 641 - 646
[2] Journal of Medicinal Chemistry, 2016, vol. 59, # 7, p. 3471 - 3488
[3] Justus Liebigs Annalen der Chemie, 1974, p. 644 - 654
[4] Patent: US2003/225147, 2003, A1, . Location in patent: Page 31
  • 3
  • [ 107-20-0 ]
  • [ 55443-42-0 ]
  • [ 55661-33-1 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 4526,4528
  • 4
  • [ 103863-35-0 ]
  • [ 55661-33-1 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1961, vol. 31, p. 1255 - 1259[2] Zhurnal Obshchei Khimii, 1961, vol. 31, p. 1356 - 1361
  • 5
  • [ 17356-08-0 ]
  • [ 78-95-5 ]
  • [ 55661-33-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1888, vol. 249, p. 38
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