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[ CAS No. 71309-43-8 ] {[proInfo.proName]}

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Chemical Structure| 71309-43-8
Chemical Structure| 71309-43-8
Structure of 71309-43-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 71309-43-8 ]

CAS No. :71309-43-8 MDL No. :MFCD24554303
Formula : C5H4N2OS Boiling Point : No data available
Linear Structure Formula :- InChI Key :TWLVBDIMPJJOPK-UHFFFAOYSA-N
M.W : 140.16 Pubchem ID :12669246
Synonyms :

Calculated chemistry of [ 71309-43-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 8
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.8
TPSA : 76.89 ?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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.14
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 1.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.73
Solubility : 2.6 mg/ml ; 0.0185 mol/l
Class : Very soluble
Log S (Ali) : -1.77
Solubility : 2.39 mg/ml ; 0.0171 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.22 mg/ml ; 0.00871 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 71309-43-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 71309-43-8 ]

* 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 [ 71309-43-8 ]
  • Downstream synthetic route of [ 71309-43-8 ]

[ 71309-43-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 108180-57-0 ]
  • [ 71309-43-8 ]
Reference： [1] Tetrahedron, 1999, vol. 55, # 19, p. 6167 - 6174
[2] Journal of Chemical Research, Miniprint, 1993, # 2, p. 548 - 575
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