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[ CAS No. 1147883-41-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1147883-41-7
Chemical Structure| 1147883-41-7
Structure of 1147883-41-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1147883-41-7 ]

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Product Details of [ 1147883-41-7 ]

CAS No. :1147883-41-7 MDL No. :MFCD12758103
Formula : C19H20ClN3S Boiling Point : -
Linear Structure Formula :- InChI Key :JYSCNYFGCTZKFU-DDWIOCJRSA-N
M.W : 208.09 Pubchem ID :68729838
Synonyms :

Calculated chemistry of [ 1147883-41-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.06
TPSA : 46.25 ?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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.927 mg/ml ; 0.00446 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.5 mg/ml ; 0.00722 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.618 mg/ml ; 0.00297 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 1147883-41-7 ]

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 [ 1147883-41-7 ]

* 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 [ 1147883-41-7 ]

[ 1147883-41-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 32315-10-9 ]
  • [ 1147883-41-7 ]
  • [ 1147391-29-4 ]
YieldReaction ConditionsOperation in experiment
21% With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 25℃; for 18h; To a solution of <strong>[1147883-41-7](S)-2-amino-2-(4-chlorophenyl)ethanol hydrochloride</strong> (2.00 g, 9.61 mmol) and diisopropylethylamine (6.71 mL, 38.4 mmol) in DCM (40 mL) was added triphosgene (3.14 g, 10.6 mmol) at 25 0C resulting in an evolution of a large volume of gas. The mixture was stirred for 18 h and concentrated under reduced pressure. The solid residue was dissolved in 5% HCl (50 mL) solution and extracted with EtOAc (2 x 75 mL). The organic phase was washed with brine (60 mL), dried over Na2SO4, filtered and concentrated under reduce pressure. The crude residue was purified by flash chromatography (40-100% EtOAc/Hexane) to give the title compound as a clear oil (0.400 g, 21% yield). Exact mass calculated for C9H8ClNO2: 197.0, Found: LCMS m/z = 198.1; 1H NMR (400 MHz, CDCl3) delta ppm 4.13 (dd, 7= 8.59, 6.82 Hz, 1 H), 4.72 (t, J= 8.72 Hz, 1 H), 4.91 - 4.97 (m, 1 H), 6.44 (s, 1 H), 7.27 (d, J= 8.34 Hz, 2 H), 7.37 (d, J= 8.59 Hz, 2 H).
  • 2
  • [ 1147883-41-7 ]
  • [ 1414772-61-4 ]
  • [ 1426928-72-4 ]
YieldReaction ConditionsOperation in experiment
65 mg In an ice bath, 45 mg (1.11 mmol) sodium hydride (60% dispersion in mineral oil) were dispensed in 5 mL of tetrahydrofurane. 154 mg (0.742 mmol) (2S)-2-Amino-2- (4-chlorophenyl)ethanol hydrochloride were slowly added. After complete addition, stirring at 0C was continued for 15 min. 100 mg (0.371 mmol) of intermediate 2 were added, the ice bath removed and the resulting mixture was stirred for 120 h at 40C. The reaction mixture was carefully poured into water. The mixture was extracted with ethylacetate. The organic layer was dried over magnesium sulfate, and concentrated The crude product was purified by HPLC to give 65 mg of the title compound as a solid material. 1H-NMR (400 MHz, DMSO-de), delta [ppm]= 2.51 -2.55 (2H), 4.46 (1 H), 4.58 (2H), 6.99 (1 H), 7.31 (2H), 7.42 (2H), 7.53-7.60 (3H), 7.67 (2H), 8.12-8.22 (2H). LC-MS (Method 2): Rt = 0.96 min; MS (ESIpos) m/z = 405 [M+H]+.
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