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[ CAS No. 597569-42-1 ] {[proInfo.proName]}

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Chemical Structure| 597569-42-1
Chemical Structure| 597569-42-1
Structure of 597569-42-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 597569-42-1 ]

CAS No. :597569-42-1 MDL No. :MFCD10688343
Formula : C13H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SFBZDQKMJLUZQF-GUBZILKMSA-N
M.W : 255.31 Pubchem ID :16244075
Synonyms :

Calculated chemistry of [ 597569-42-1 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.67
TPSA : 66.84 Ų

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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 0.63
Consensus Log Po/w : 1.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.892 mg/ml ; 0.00349 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.206 mg/ml ; 0.000808 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.74
Solubility : 46.2 mg/ml ; 0.181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.4

Safety of [ 597569-42-1 ]

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 [ 597569-42-1 ]

* 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 [ 597569-42-1 ]
  • Downstream synthetic route of [ 597569-42-1 ]

[ 597569-42-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 597569-42-1 ]
  • [ 1205676-44-3 ]
YieldReaction ConditionsOperation in experiment
96.4% With hydrogenchloride In ethanol for 3 h; Reflux (3) A mixture of intermediate 2 (700 g, 2.8 mol, 1.0 eq)Was added to a saturated solution of hydrogen chloride in ethanol (3.0 L)Heating reflux stirring 3h,Stirring was stopped,The ethanol was removed by rotary evaporation,Recrystallization (petroleum ether),To give 580 g of ethyl (1S, 3αR, 6αS) -octahydrocyclopenta [c] pyrrole-1-carboxylate hydrochloride as a white solid. Yield 96.4percent, ee 99.7percent.
Reference: [1] Patent: CN105601556, 2016, A, . Location in patent: Paragraph 0025; 0045
  • 2
  • [ 597569-42-1 ]
  • [ 64-17-5 ]
  • [ 1147103-42-1 ]
YieldReaction ConditionsOperation in experiment
71% for 2 h; Reflux The white solid obtained in step (6) was added to 15 L of absolute ethanol, and 2.36 kg of thionyl chloride was added dropwise at room temperature, followed by heating under reflux for 2 hours. After the reaction, the reaction solution was concentrated, The ester was stirred and the precipitated crystals were filtered to give the product 910 g in 71percent yield.
Reference: [1] Patent: CN103664739, 2016, B, . Location in patent: Paragraph 0059-0060
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