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[ CAS No. 4100-13-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4100-13-4
Chemical Structure| 4100-13-4
Structure of 4100-13-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4100-13-4 ]

Related Doc. of [ 4100-13-4 ]

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Product Citations

Product Details of [ 4100-13-4 ]

CAS No. :4100-13-4 MDL No. :MFCD00052099
Formula : C3H2N2O2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :HJZYBDPHAHGHAZ-UHFFFAOYSA-N
M.W : 130.13 Pubchem ID :351418
Synonyms :

Calculated chemistry of [ 4100-13-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.87
TPSA : 91.32 ?2

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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.58
Log Po/w (XLOGP3) : 0.3
Log Po/w (WLOGP) : 0.24
Log Po/w (MLOGP) : -1.26
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 0.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.23
Solubility : 7.62 mg/ml ; 0.0586 mol/l
Class : Very soluble
Log S (Ali) : -1.78
Solubility : 2.16 mg/ml ; 0.0166 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.26
Solubility : 71.8 mg/ml ; 0.552 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 4100-13-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4100-13-4 ]

* 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.

  • Downstream synthetic route of [ 4100-13-4 ]

[ 4100-13-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 4100-13-4 ]
  • [ 4100-17-8 ]
  • 2
  • [ 58792-16-8 ]
  • [ 4100-13-4 ]
  • 3
  • [ 58792-16-8 ]
  • [ 4100-13-4 ]
  • [ 58792-17-9 ]
  • 4
  • 5-furan-2-yl-[1,2,3]thiadiazole-4-carboxylic acid [ No CAS ]
  • [ 4100-13-4 ]
  • 5
  • [ 67-56-1 ]
  • [ 4100-13-4 ]
  • [ 3989-35-3 ]
YieldReaction ConditionsOperation in experiment
99.9% With hydrogenchloride; at 65℃; for 16h; <strong>[4100-13-4]1,2,3-Thiadiazole-4-carboxylic acid</strong> (1.0, 1g, 7.7 mmol) was added to HCl (1.25 M in MeOH, 10 mL) and the reaction mixture was stirred at 65 C for 16 h. The solvent was removed under reduced pressure and the resulting crude mixture was purified (FCC, SiO2, 0-100 % EtOAc in DCM) to provide the title compound (1.1g, 99.9%). MS (ESI): mass calcd. for C4H4N2O2S, 144.0; m/z found, 145 [M+H]+.1H NMR (300 MHz, CDCl3) delta 9.27 (s, 1H), 4.07 (s, 3H).
  • 8
  • [ 4100-13-4 ]
  • [ 75-03-6 ]
  • [ 18212-34-5 ]
  • 9
  • [ 4100-13-4 ]
  • [ 4100-20-3 ]
  • 10
  • [ 4100-13-4 ]
  • [ 288-48-2 ]
  • 11
  • N'-[1-Hydroxy-2-oxo-prop-(Z)-ylidene]-hydrazinecarboxylic acid ethyl ester [ No CAS ]
  • [ 4100-13-4 ]
  • 12
  • [ 4100-13-4 ]
  • [ 35661-40-6 ]
  • [ 119831-72-0 ]
  • [ 135673-97-1 ]
  • [1,2,3]Thiadiazole-4-carboxylic acid {(S)-1-[(S)-1-((S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-4-guanidino-butylcarbamoyl]-2-cyclohexyl-ethyl}-amide [ No CAS ]
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