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[ CAS No. 3364-80-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3364-80-5
Chemical Structure| 3364-80-5
Structure of 3364-80-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3364-80-5 ]

CAS No. :3364-80-5 MDL No. :MFCD00626896
Formula : C4H3NOS Boiling Point : -
Linear Structure Formula :- InChI Key :WRFKSVINLIQRKF-UHFFFAOYSA-N
M.W : 113.14 Pubchem ID :2763214
Synonyms :

Calculated chemistry of [ 3364-80-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
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 : 27.5
TPSA : 58.2 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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.8
Log Po/w (XLOGP3) : 0.75
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : -0.97
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 3.78 mg/ml ; 0.0334 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 3.18 mg/ml ; 0.0281 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.18
Solubility : 7.41 mg/ml ; 0.0655 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 3364-80-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3364-80-5 ]

* 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 [ 3364-80-5 ]

[ 3364-80-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 3364-80-5 ]
  • [ 137583-05-2 ]
  • C10H11N5S [ No CAS ]
  • 2
  • [ 3364-80-5 ]
  • [ 7579-20-6 ]
  • 3-((thiazol-4-ylmethyl)amino)isonicotinic acid [ No CAS ]
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