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[ CAS No. 403811-55-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 403811-55-2
Chemical Structure| 403811-55-2
Structure of 403811-55-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 403811-55-2 ]

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Product Details of [ 403811-55-2 ]

CAS No. :403811-55-2 MDL No. :MFCD04969046
Formula : C12H11NOS2 Boiling Point : -
Linear Structure Formula :- InChI Key :SVXDHPADAXBMFB-JXMROGBWSA-N
M.W : 249.35 Pubchem ID :1271002
Synonyms :

Calculated chemistry of [ 403811-55-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.54
TPSA : 93.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 3.82
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 4.27
Consensus Log Po/w : 3.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0288 mg/ml ; 0.000115 mol/l
Class : Soluble
Log S (Ali) : -5.48
Solubility : 0.000827 mg/ml ; 0.00000332 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.0158 mg/ml ; 0.0000634 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.22

Safety of [ 403811-55-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 403811-55-2 ]

* 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 [ 403811-55-2 ]

[ 403811-55-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 403811-55-2 ]
  • 3-(diphenylphosphino)propionic acid-gold(I)chloride [ No CAS ]
  • C27H24AuClNO2PS2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% Stage #1: 3-(diphenylphosphino)propionic acid-gold(I)chloride With (chloromethylene)dimethyliminium chloride In dichloromethane at 0℃; for 2h; Stage #2: 5-[(4-ethylphenyl)methylene]-2-thioxo-4-thiazolidinone With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃;
  • 2
  • [ 403811-55-2 ]
  • C14H11AuCl2N2O3 [ No CAS ]
  • C26H20AuCl2N3O3S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
10% Stage #1: C14H11AuCl2N2O3 With (chloromethylene)dimethyliminium chloride In dichloromethane at 0℃; for 0.5h; Stage #2: 5-[(4-ethylphenyl)methylene]-2-thioxo-4-thiazolidinone With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 24h;
  • 3
  • [ 141-84-4 ]
  • [ 4748-78-1 ]
  • [ 403811-55-2 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In water
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