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[ CAS No. 117693-17-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 117693-17-1
Chemical Structure| 117693-17-1
Chemical Structure| 117693-17-1
Structure of 117693-17-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 117693-17-1 ]

CAS No. :117693-17-1 MDL No. :N/A
Formula : C7H7NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :YFHYTCZRPGXHCF-DUXPYHPUSA-N
M.W : 169.20 Pubchem ID :13558371
Synonyms :

Calculated chemistry of [ 117693-17-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.48
TPSA : 74.06 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.514 mg/ml ; 0.00304 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0598 mg/ml ; 0.000353 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.52
Solubility : 5.13 mg/ml ; 0.0303 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.94

Safety of [ 117693-17-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 117693-17-1 ]

* 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 [ 117693-17-1 ]

[ 117693-17-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 5834-16-2 ]
  • [ 75-52-5 ]
  • [ 117693-17-1 ]
YieldReaction ConditionsOperation in experiment
68% With potassium hydroxide In methanol
With methanol; sodium hydroxide
  • 2
  • [ 117693-17-1 ]
  • 2-(3-methylthiophen-2-yl)ethanamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With lithium aluminium tetrahydride In diethyl ether
  • 3
  • [ 5834-16-2 ]
  • [ 117693-17-1 ]
YieldReaction ConditionsOperation in experiment
With ammonium acetate In nitromethane; ethanol; acetic acid 2.i (+-)-trans-3-(3,4-Dihydroxyphenyl)-4-(3-methylthienyl)pyrrolidine hydrobromide STR14 (i) 6.31 g (0.05 mol) of 3-methylthienylcarboxaldehyde was dissolved in 40 ml of acetic acid, and 13 ml of nitromethane and 3.85 g of ammonium acetate were added thereto. The mixture was stirred under reflux for 2.5 hr. After cooling, the reaction mixture was concentrated in vacuo, and 70 ml of 70% ethanol was added thereto. The formed crystal was recovered by filtration to prepare 3-methyl-2-(2-nitrovinyl)thiophene. m.p.: 65°-67° C.
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