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[ CAS No. 111042-91-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 111042-91-2
Chemical Structure| 111042-91-2
Chemical Structure| 111042-91-2
Structure of 111042-91-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 111042-91-2 ]

CAS No. :111042-91-2 MDL No. :MFCD04124001
Formula : C9H8N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :VAAFWMASRDVMQF-UHFFFAOYSA-N
M.W : 208.24 Pubchem ID :2764765
Synonyms :

Calculated chemistry of [ 111042-91-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.3
TPSA : 93.45 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.424 mg/ml ; 0.00204 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0634 mg/ml ; 0.000305 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.421 mg/ml ; 0.00202 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 111042-91-2 ]

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

Application In Synthesis of [ 111042-91-2 ]

* 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.

  • Upstream synthesis route of [ 111042-91-2 ]
  • Downstream synthetic route of [ 111042-91-2 ]

[ 111042-91-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 68325-15-5 ]
  • [ 2365-48-2 ]
  • [ 111042-91-2 ]
YieldReaction ConditionsOperation in experiment
80% With potassium carbonate In acetonitrile at 25℃; for 3 h; Reflux To a stirred solution of 3-chloropyridine-4-carbonitrile (6.2 g, 44.92 mmol) in MeCN (60 mL) was added mercapto-acetic acid methyl ester (4.26 mL, 47.173 mmol) and K2C03 (12.4 g, 89.855 mmol) at 25°C. The reaction mixture was refluxed for 3 hr and was concentrated under reduced pressure. The resulting residue was diluted with water (100 mL) and extracted with EtOAc (4 x 200 mL). The combined organic layer was dried over sodium sulfate and was concentrated under reduced pressure to afford the crude material which was purified by trituration with n-pentane to afford methyl 3-aminothieno[2,3-c]pyridine-2-carboxylate (7.5 g, 36.0 16 mmol, 80percent) as pale yellow solid. LCMS: 209 (M+H).
Reference: [1] Patent: WO2014/186035, 2014, A1, . Location in patent: Page/Page column 183
[2] Journal of Heterocyclic Chemistry, 1987, vol. 24, p. 85 - 89
  • 2
  • [ 100-48-1 ]
  • [ 111042-91-2 ]
Reference: [1] Patent: WO2014/186035, 2014, A1,
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