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[ CAS No. 218608-96-9 ] {[proInfo.proName]}

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Chemical Structure| 218608-96-9
Chemical Structure| 218608-96-9
Structure of 218608-96-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 218608-96-9 ]

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Product Details of [ 218608-96-9 ]

CAS No. :218608-96-9 MDL No. :MFCD01076276
Formula : C15H20ClNO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XHNLLTGZBXJRGH-GFCCVEGCSA-N
M.W : 313.78 Pubchem ID :7021567
Synonyms :

Calculated chemistry of [ 218608-96-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 81.16
TPSA : 75.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.122 mg/ml ; 0.00039 mol/l
Class : Soluble
Log S (Ali) : -4.34
Solubility : 0.0145 mg/ml ; 0.0000462 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0208 mg/ml ; 0.0000662 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.81

Safety of [ 218608-96-9 ]

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

Application In Synthesis of [ 218608-96-9 ]

* 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 [ 218608-96-9 ]

[ 218608-96-9 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 504-78-9 ]
  • [ 218608-96-9 ]
  • [1-(4-chloro-benzyl)-3-oxo-3-thiazolidin-3-yl-propyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 2
  • [1-(4-chloro-benzyl)-3-diazo-2-oxo-propyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • [ 218608-96-9 ]
  • 3
  • [ 57292-44-1 ]
  • [ 218608-96-9 ]
  • 4
  • [ 218608-96-9 ]
  • (R)-3-Amino-4-(4-chloro-phenyl)-1-thiazolidin-3-yl-butan-1-one [ No CAS ]
  • 5
  • C18H24ClNO6 [ No CAS ]
  • [ 218608-96-9 ]
  • 6
  • [ 1365884-13-4 ]
  • [ 218608-96-9 ]
  • [ 1365884-14-5 ]
YieldReaction ConditionsOperation in experiment
99.5% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 20.0℃; for 12.0h; To a flask containing 2-(piperidin-3-yl)-1H-benzo[d]imidazole hydrochloride (200.0 mg, 0.841 mmol) and (R)-3-(tert-butoxycarbonylamino)-4-(4-chlorophenyl) butanoic acid (282.5 mg, 0.900 mmol) was added dichloromethane (5 mL) and triethylamine (0.23 mL, 1.683 mmol); the reaction mixture was stirred at room temperature until all the components dissolved. To the solution was added 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (193.5 mg, 1.010 mmol) followed by N-hydroxybenzotriazole (142.1 mg, 1.052 mmol). The solution was stirred at ambient temperature for 12 hrs and diluted with excess DCM (5 mL). The solution was washed with water (2×8 mL) and brine (lx 5 mL), and then the organic layer was collected, dried with Na2SO4, and concentrated to yield tert-butyl (2R)-4-(3-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)-1-(4-chlorophenyl)-4-oxobutan-2-ylcarbamate (3A) as an amorphous solid (415.9 mg, 99.5% yield). ESI-MS: m/z 497.4 (M+H)+.
  • 7
  • [ 218608-96-9 ]
  • [ 1365884-16-7 ]
  • 8
  • [ 218608-96-9 ]
  • [ 1365884-15-6 ]
  • 9
  • (3R,4S)-methyl 4-(4-chlorophenyl)pyrrolidine-3-carboxylate hydrochloride [ No CAS ]
  • [ 218608-96-9 ]
  • (3R,4S)-methyl 1-((R)-3-((tert-butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylate [ No CAS ]
  • 10
  • [ 862283-71-4 ]
  • [ 218608-96-9 ]
  • (3S,4R)-methyl 1-((R)-3-((tert-butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylate [ No CAS ]
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