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[ CAS No. 98-03-3 ] {[proInfo.proName]}

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Chemical Structure| 98-03-3
Chemical Structure| 98-03-3
Structure of 98-03-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 98-03-3 ]

CAS No. :98-03-3 MDL No. :MFCD00005429
Formula : C5H4OS Boiling Point : -
Linear Structure Formula :- InChI Key :CNUDBTRUORMMPA-UHFFFAOYSA-N
M.W : 112.15 Pubchem ID :7364
Synonyms :
Chemical Name :Thiophene-2-carbaldehyde

Calculated chemistry of [ 98-03-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.71
TPSA : 45.31 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 2.57 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 3.08 mg/ml ; 0.0275 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.55
Solubility : 3.12 mg/ml ; 0.0279 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 98-03-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H227-H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 98-03-3 ]

* 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 [ 98-03-3 ]
  • Downstream synthetic route of [ 98-03-3 ]

[ 98-03-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 98-03-3 ]
  • [ 24445-35-0 ]
Reference: [1] Tetrahedron, 1985, vol. 41, # 18, p. 3803 - 3812
  • 2
  • [ 98-03-3 ]
  • [ 238749-50-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1984, vol. 21, p. 215 - 217
  • 3
  • [ 98-03-3 ]
  • [ 120-92-3 ]
  • [ 176957-55-4 ]
Reference: [1] ChemMedChem, 2016, p. 1328 - 1338
[2] Russian Chemical Bulletin, 2006, vol. 55, # 7, p. 1184 - 1194
[3] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 6, p. 2623 - 2631
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