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[ CAS No. 15811-14-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 15811-14-0
Chemical Structure| 15811-14-0
Chemical Structure| 15811-14-0
Structure of 15811-14-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 15811-14-0 ]

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Product Details of [ 15811-14-0 ]

CAS No. :15811-14-0 MDL No. :MFCD20648208
Formula : C8H5NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :QLWQLAJYXJUALS-UHFFFAOYSA-N
M.W : 195.20 Pubchem ID :119053496
Synonyms :

Calculated chemistry of [ 15811-14-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 8
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.52
TPSA : 98.4 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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.9
Log Po/w (XLOGP3) : 1.14
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.14
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.58 mg/ml ; 0.00809 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.309 mg/ml ; 0.00158 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.88
Solubility : 2.58 mg/ml ; 0.0132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 15811-14-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 15811-14-0 ]

* 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 [ 15811-14-0 ]

[ 15811-14-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 15811-14-0 ]
  • [ 15811-17-3 ]
YieldReaction ConditionsOperation in experiment
With tetramethylurea In N,N-dimethyl acetamide
  • 2
  • [ 15811-14-0 ]
  • [ 106-47-8 ]
  • [ 15811-15-1 ]
  • 3
  • [ 94521-10-5 ]
  • [ 15811-14-0 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide In water
YieldReaction ConditionsOperation in experiment
Decarboxylier. (N,N-Dimethyl-acetamid, Tetramethylenharnstoff) liefert Thieno<3,2-b>pyrrol-6-carboxaldehyd;
Same Skeleton Products
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