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[ CAS No. 119205-38-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 119205-38-8
Chemical Structure| 119205-38-8
Chemical Structure| 119205-38-8
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Product Details of [ 119205-38-8 ]

CAS No. :119205-38-8 MDL No. :MFCD05665152
Formula : C10H13NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :WBBFZXDFNCRFGM-UHFFFAOYSA-N
M.W : 211.28 Pubchem ID :2769528
Synonyms :

Calculated chemistry of [ 119205-38-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.43
TPSA : 80.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.167 mg/ml ; 0.000789 mol/l
Class : Soluble
Log S (Ali) : -4.24
Solubility : 0.0121 mg/ml ; 0.0000573 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.5
Solubility : 0.668 mg/ml ; 0.00316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.84

Safety of [ 119205-38-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 119205-38-8 ]

* 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 [ 119205-38-8 ]
  • Downstream synthetic route of [ 119205-38-8 ]

[ 119205-38-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1263199-68-3 ]
  • [ 119205-38-8 ]
YieldReaction ConditionsOperation in experiment
80% With potassium <i>tert</i>-butylate In tetrahydrofuran for 0.5 h; Reflux; Inert atmosphere Methyl-S-(2-cyanocyclohex-1-enyl)sulphanylacetate (9) (0.17 g, 0.78 mmol) was mixed with freshly distilled dry THF (3 mL). Potassium t-butoxide (0.09 g, 0.78 mmol) was added and the solution was heated at reflux for 30 minutes. The reaction was monitored by TLC (eluent: PE/EtOAc 5:1). The mixture was concentrated under vacuum, CH2Cl2 (25 mL) was added and the solution was washed by distilled water (2x20 mL) and dried over MgSO4. The solvent was evaporated and the obtained oil was dried under high vacuum (10-1 mbar). The yellowish solid was obtained after refrigerating overnight (135 mg, 80 percent). Mp 70-73 °C; δH (CDCl3): 1.82 (m, 4H, H5 a H6), 2.30 (m, 2H, H7), 2.67 (m, 2H, H4), 3.79 (s, 3H, COOCH3), 5.36 (brs, 2H, NH2); δC (CDCl3): 21.9 and 22.6 (2CH2 - C5 and C6), 23.1 (CH2 - C4), 25.8 (CH2 - C7), 51.1 (COOCH3), 97.3 (CAr), 126.2 (CAr), 143.5 (CAr), 152.6 (CAr), 165.4 (COOCH3); IR (KBr): 768, 1072, 1095, 1130, 1198, 1263, 1300, 1342, 1448, 1493, 1568, 1604, 1668, 1734 (ester), 2858, 2933, 3361 (NH2), 3464 (NH2); MS (EI, 70 eV): m/z (percent) = 32 (80), 40 (10), 45 (10), 65 (10), 77 (15), 91 (15), 118 (15), 151 (65), 179 (90), 211 (M+, 100), 212 (M+H+, 10); HRMS-FAB: m/z [M+H]+ calcd for C10H13NO2S: 211.0667; found: 211.0745.
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 3, p. 401 - 403
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