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[ CAS No. 3593-75-7 ] {[proInfo.proName]}

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Chemical Structure| 3593-75-7
Chemical Structure| 3593-75-7
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Product Citations

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Edward Cummings ; Peter B. Karadakov ; DOI: PubMed ID:

Abstract: Analysis of the variations of the off-nucleus isotropic magnetic shielding, σiso(r), around thiophene, thienothiophenes, dithienothiophenes and sulflowers in their electronic ground (S0) and lowest triplet (T1) states reveals that some of the features of aromaticity and bonding in these molecules do not fit in with predictions based on the popular Hückel's and Baird's rules. Despite having 4n π electrons, the S0 states of the sulflowers are shown to be aromatic, due to the local aromaticities of the individual thiophene rings. To reduce its T1 antiaromaticity, the geometry of thiophene changes considerably between S0 and T1: In addition to losing planarity, the carbon-carbon two ‘double’ and one ‘single’ bonds in S0 turn into two ‘single’ and one ‘double’ bonds in T1. Well-defined Baird-style aromaticity reversals are observed between the S0 and T1 states of only three of the twelve thiophene-based compounds investigated in this work, in contrast, the sulflower with six thiophene rings which is weakly aromatic in S0 becomes more aromatic in T1. The results suggest that the change in aromaticity between the S0 and T1 states in longer chains of fused rings is likely to affect mostly the central ring (or the pair of central rings); rings sufficiently far away from the central ring(s) can retain aromatic character.

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Product Details of [ 3593-75-7 ]

CAS No. :3593-75-7 MDL No. :MFCD06656577
Formula : C8H4S3 Boiling Point : -
Linear Structure Formula :- InChI Key :VGWBXRXNERKBSJ-UHFFFAOYSA-N
M.W : 196.31 Pubchem ID :137985
Synonyms :

Calculated chemistry of [ 3593-75-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.09
TPSA : 84.72 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 3.81
Log Po/w (WLOGP) : 4.18
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 6.11
Consensus Log Po/w : 3.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.2
Solubility : 0.0125 mg/ml ; 0.0000635 mol/l
Class : Moderately soluble
Log S (Ali) : -5.28
Solubility : 0.00102 mg/ml ; 0.0000052 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0541 mg/ml ; 0.000275 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.62

Safety of [ 3593-75-7 ]

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

Application In Synthesis of [ 3593-75-7 ]

* 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 [ 3593-75-7 ]
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