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[ CAS No. 952681-82-2 ] {[proInfo.proName]}

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Chemical Structure| 952681-82-2
Chemical Structure| 952681-82-2
Structure of 952681-82-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 952681-82-2 ]

CAS No. :952681-82-2 MDL No. :MFCD12198637
Formula : C20H27NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :LYCHAPYFHHUAFB-UHFFFAOYSA-N
M.W : 361.43 Pubchem ID :56965736
Synonyms :

Calculated chemistry of [ 952681-82-2 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.6
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 101.69
TPSA : 76.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.17
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 3.42
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0714 mg/ml ; 0.000197 mol/l
Class : Soluble
Log S (Ali) : -4.09
Solubility : 0.0297 mg/ml ; 0.0000822 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.8
Solubility : 0.057 mg/ml ; 0.000158 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.09

Safety of [ 952681-82-2 ]

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 [ 952681-82-2 ]

* 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 [ 952681-82-2 ]

[ 952681-82-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 952681-81-1 ]
  • [ 952681-82-2 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: With lithium hydroxide; water In tetrahydrofuran; methanol at 20℃;
Stage #2: With hydrogenchloride In water
Preparation of 5.7:[0249] To a solution of ester 5.6 (2.0 g, 5.1 mol) in a mixture of methanol (30 mL), tetrahydrofuran (30 mL) and water (30 mL) was added lithium hydroxide monohydrate (1.35 g, 32 mmol). The reaction mixture was stirred at room temperature overnight, then concentrated in <n="91"/>vacuo, and the aqueous phase was washed with diethyl ether. The aqueous layer was acidified with IN HCl to pH ~4 and extracted with methylene chloride. The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo to give the desired carboxylic acid. Yield: 100percent.1H NMR (400MHz, DMSO d6) δ 7.26 (m, IH), 7.10 (m, IH), 6.86 (m, IH), 6.90 (m, IH), 3.75 (m, IH), 3.63 (m, IH), 3.22 (m, 2H), 2.93 (m, 2H), 2.32 (dd, IH), 2.0 (m, IH), 2.68-2.52 (m, 4H), 1.40 (s+m, 10H).
Reference: [1] Patent: WO2007/118151, 2007, A2, . Location in patent: Page/Page column 60; 89; 90
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