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[ CAS No. 205264-33-1 ] {[proInfo.proName]}

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Chemical Structure| 205264-33-1
Chemical Structure| 205264-33-1
Structure of 205264-33-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 205264-33-1 ]

CAS No. :205264-33-1 MDL No. :MFCD18205975
Formula : C18H23N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WVMXGIDINZEYFT-UHFFFAOYSA-N
M.W : 313.39 Pubchem ID :54451864
Synonyms :

Calculated chemistry of [ 205264-33-1 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.44
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 98.94
TPSA : 45.67 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.35
Log Po/w (XLOGP3) : 3.22
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 2.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.87
Solubility : 0.0423 mg/ml ; 0.000135 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.0441 mg/ml ; 0.000141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.36
Solubility : 0.0136 mg/ml ; 0.0000433 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.71

Safety of [ 205264-33-1 ]

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 [ 205264-33-1 ]

* 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 [ 205264-33-1 ]
  • Downstream synthetic route of [ 205264-33-1 ]

[ 205264-33-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 205264-33-1 ]
  • [ 126653-00-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 23, p. 4910 - 4925
  • 2
  • [ 19493-44-8 ]
  • [ 57260-71-6 ]
  • [ 205264-33-1 ]
YieldReaction ConditionsOperation in experiment
66% With 1,8-diazabicyclo[5.4.0]undec-7-ene In phthalic acid dimethyl ester at 105 - 110℃; Example 14: General Arylation Procedure E (as referred to in Schemes I and 2) EPO <DP n="84"/>[00183] 1-Chloro-isoquinoline (176 mg, 1.07 mmol), piperazine-1-carboxylic acid tert-butyl ester (420 mg, 2.26 mmol) and DBU (0.25 mL, 1.61 mmol) were added into DMP (2 mL). The mixture was heated to 105-1100C for overnight. The residue was diluted with water and extracted with ether. The organic layer was washed with brine, dried over Na2SO4 and concentrated in vacuo to dryness. The resulting residue was purified by column chromatography (5percent to 10percent ethyl acetate/hexane) to give 222 mg of the desired product 4-isoquinolin-l-yl-piperazine-l-carboxylic acid tert-butyl ester (yield: 66percent).
Reference: [1] Patent: WO2006/71875, 2006, A1, . Location in patent: Page/Page column 82-83
  • 3
  • [ 634198-17-7 ]
  • [ 205264-33-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 23, p. 4910 - 4925
  • 4
  • [ 7742-73-6 ]
  • [ 205264-33-1 ]
Reference: [1] Patent: US6169088, 2001, A,
  • 5
  • [ 119-65-3 ]
  • [ 77278-40-1 ]
  • [ 205264-33-1 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 33, p. 11622 - 11628
  • 6
  • [ 57260-71-6 ]
  • [ 205264-33-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 23, p. 4910 - 4925
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