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[ CAS No. 4947-89-1 ] {[proInfo.proName]}

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Chemical Structure| 4947-89-1
Chemical Structure| 4947-89-1
Structure of 4947-89-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4947-89-1 ]

CAS No. :4947-89-1 MDL No. :MFCD00022165
Formula : C7H7ClN2S Boiling Point : -
Linear Structure Formula :- InChI Key :LSYZRUOXXOTVAV-UHFFFAOYSA-N
M.W : 186.66 Pubchem ID :2734794
Synonyms :

Calculated chemistry of [ 4947-89-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.26
TPSA : 70.14 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.3 mg/ml ; 0.00161 mol/l
Class : Soluble
Log S (Ali) : -3.54
Solubility : 0.0544 mg/ml ; 0.000291 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.258 mg/ml ; 0.00138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 4947-89-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H300 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 4947-89-1 ]

* 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.

  • Upstream synthesis route of [ 4947-89-1 ]

[ 4947-89-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 4947-89-1 ]
  • [ 20358-00-3 ]
  • [ 20358-01-4 ]
YieldReaction ConditionsOperation in experiment
59% With benzyltrimethylazanium tribroman-2-uide In acetic acid at 20℃; for 14 h; Thiourea 14 (105 mg, 0.56 mmol) was dissolved in 10 ml acetic acid. Benzyltrimethylammonium tribromide (329 mg, 0.84 mmol) was added and the reaction was stirred at rt for 14h. Acetic acid was removed in vacuo and the residue redissolved in 15 ml DCM. 10 ml 0.5 n aqueous NaOH was added and the aqueous phase was extracted with DCM (2 x 15 ml). The combined organic layers were filtered through a phase separator and the solvent was removed in vacuo. The crude product was purified by flash column chromatography with pentane-ethyl acetate (12:5) as eluent to yield 15 (61 mg, 59percent) as a white solid: 1H NMR (500 MHz, CD3OD) 7.05 (dd, J=8.4, 2.0 Hz, 1H), 7.35 (d, 2.0 Hz, 1H), 7.53 (d, J=8.4 Hz, 1H); 13C NMR (125 MHz, CD3OD) 117.41, 121.45, 121.60, 129.37, 131.55, 153.24, 170.04MS (ESI): m/z 185 [M+H]+.
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 14, p. 4839 - 4843
[2] Yakugaku Zasshi, 1957, vol. 77, p. 649,651[3] Chem.Abstr., 1957, p. 16435
  • 2
  • [ 4947-89-1 ]
  • [ 20358-01-4 ]
Reference： [1] Journal of the Chemical Society [Section] C: Organic, 1969, p. 268 - 272
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