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[ CAS No. 10396-10-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 10396-10-8
Chemical Structure| 10396-10-8
Structure of 10396-10-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10396-10-8 ]

CAS No. :10396-10-8 MDL No. :MFCD00072243
Formula : C8H11N3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :VRFNYSYURHAPFL-UHFFFAOYSA-N
M.W : 229.26 Pubchem ID :82602
Synonyms :

Calculated chemistry of [ 10396-10-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 53.4
TPSA : 109.67 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) : -7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.51
Log Po/w (XLOGP3) : 0.19
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : -1.21
Consensus Log Po/w : 0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.41
Solubility : 8.86 mg/ml ; 0.0386 mol/l
Class : Very soluble
Log S (Ali) : -2.05
Solubility : 2.04 mg/ml ; 0.00888 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.41
Solubility : 0.89 mg/ml ; 0.00388 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.45

Safety of [ 10396-10-8 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P280-P210-P240-P264-P270-P301+P310-P330-P370+P378-P403+P233-P405-P501 UN#:1325
Hazard Statements:H228-H302-H317-H319-H341-H351 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 10396-10-8 ]

* 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 [ 10396-10-8 ]
  • Downstream synthetic route of [ 10396-10-8 ]

[ 10396-10-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 4426-72-6 ]
  • [ 98-59-9 ]
  • [ 10396-10-8 ]
Reference: [1] Journal of the Chinese Chemical Society, 2007, vol. 54, # 6, p. 1561 - 1563
[2] Revue Roumaine de Chimie, 1991, vol. 36, # 11-12, p. 1345 - 1354
  • 2
  • [ 123-77-3 ]
  • [ 824-79-3 ]
  • [ 10396-10-8 ]
Reference: [1] Journal of Organic Chemistry, 1976, vol. 41, p. 116 - 122
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