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[ CAS No. 1534-08-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Inaccessible (Haz class 6.1), Domestic USD 80+
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Chemical Structure| 1534-08-3
Chemical Structure| 1534-08-3
Structure of 1534-08-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1534-08-3 ]

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Product Details of [ 1534-08-3 ]

CAS No. :1534-08-3 MDL No. :MFCD00014989
Formula : C3H6OS Boiling Point : -
Linear Structure Formula :CH3C(O)SCH3 InChI Key :OATSQCXMYKYFQO-UHFFFAOYSA-N
M.W : 90.14 Pubchem ID :73750
Synonyms :

Calculated chemistry of [ 1534-08-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 24.33
TPSA : 42.37 ?2

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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : 0.15
Log Po/w (SILICOS-IT) : 0.49
Consensus Log Po/w : 0.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.75
Solubility : 16.1 mg/ml ; 0.178 mol/l
Class : Very soluble
Log S (Ali) : -1.13
Solubility : 6.75 mg/ml ; 0.0748 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.62
Solubility : 21.8 mg/ml ; 0.242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 1534-08-3 ]

Signal Word:Danger Class:3,6.1
Precautionary Statements:P210-P280-P305+P351+P338-P312 UN#:1992
Hazard Statements:H225-H311-H319-H332 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1534-08-3 ]

* 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 [ 1534-08-3 ]

[ 1534-08-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1534-08-3 ]
  • [ 34662-24-3 ]
  • [ 76878-17-6 ]
YieldReaction ConditionsOperation in experiment
92% With triethylamine; In dimethyl sulfoxide; at 25℃; for 0.5h; NEt3 (0.16 mL, 1.15 mmol) was added dropwise to a solution of <strong>[34662-24-3]2-chloro-3-nitrobenzonitrile</strong> (191 mg, 1.05 mmol), and methyl thioacetate (0.1 mL, 1.1 mmol) in DMSO (3 mL) at 25 C. stirring under N2. The color of the solution turned dark orange. Thirty minutes later the reaction was quenched with ice water. The formed solid was collected by Buchner filtration and air dried to give methyl 3-amino-7-nitrobenzothiophene-2-carboxylate as a red-orange solid (244 mg, 92%). 1H NMR [(CD3)2SO]: delta 8.67 (dd, J=8.1, 1.0 Hz, 1H, H6), 8.58 (dd, J=7.8, 0.8 Hz, 1H, H4), 7.72 (t, J=7.8 Hz, 1H, H5), 7.37 (brs, 2H, NH2).
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