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[ CAS No. 103-04-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 103-04-8
Chemical Structure| 103-04-8
Chemical Structure| 103-04-8
Structure of 103-04-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 103-04-8 ]

CAS No. :103-04-8 MDL No. :MFCD00004355
Formula : C8H8O2S Boiling Point : -
Linear Structure Formula :- InChI Key :MOTOSAGBNXXRRE-UHFFFAOYSA-N
M.W : 168.21 Pubchem ID :59541
Synonyms :

Calculated chemistry of [ 103-04-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.74
TPSA : 62.6 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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.27
Solubility : 0.897 mg/ml ; 0.00533 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.257 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 0.885 mg/ml ; 0.00526 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 103-04-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 103-04-8 ]

* 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 [ 103-04-8 ]
  • Downstream synthetic route of [ 103-04-8 ]

[ 103-04-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1047598-44-6 ]
  • [ 103-04-8 ]
  • [ 853625-60-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2008, vol. 47, # 49, p. 9565 - 9568
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