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[ CAS No. 376608-65-0 ] {[proInfo.proName]}

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Chemical Structure| 376608-65-0
Chemical Structure| 376608-65-0
Structure of 376608-65-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 376608-65-0 ]

CAS No. :376608-65-0 MDL No. :MFCD22200635
Formula : C14H25NO10 Boiling Point : -
Linear Structure Formula :- InChI Key :XEYNXCGNMKWIDO-ABGQOWMBSA-N
M.W : 367.35 Pubchem ID :72206654
Synonyms :

Calculated chemistry of [ 376608-65-0 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 6
Num. H-bond acceptors : 11.0
Num. H-bond donors : 6.0
Molar Refractivity : 80.33
TPSA : 189.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -12.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : -5.12
Log Po/w (WLOGP) : -2.51
Log Po/w (MLOGP) : -2.86
Log Po/w (SILICOS-IT) : -0.03
Consensus Log Po/w : -1.84

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 1.5
Solubility : 11700.0 mg/ml ; 31.9 mol/l
Class : Highly soluble
Log S (Ali) : 1.79
Solubility : 22800.0 mg/ml ; 62.1 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.49
Solubility : 120.0 mg/ml ; 0.327 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.06

Safety of [ 376608-65-0 ]

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 [ 376608-65-0 ]

* 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 [ 376608-65-0 ]
  • Downstream synthetic route of [ 376608-65-0 ]

[ 376608-65-0 ] Synthesis Path-Upstream   1~9

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YieldReaction ConditionsOperation in experiment
302.6 g at 20 - 40℃; for 21 h; The temperature of the solution was raised to 40 ° C and 150 g of L-tartaric acid was added. The mixture was stirred at 40 ° C for 1h and then at 20 ° C 20h, precipitation of a large number of solid, filtration, filter cake with cold isopropyl alcohol (100ml) wash, 40 ° C vacuum drying 8h, you can get white powderL-tartaric acid salt of the compound X in the form of 302. 6g.
Reference: [1] Patent: CN106279095, 2017, A, . Location in patent: Paragraph 0050
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Reference: [1] Patent: CN106279095, 2017, A,
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Reference: [1] Patent: CN106279095, 2017, A,
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Reference: [1] Patent: CN106279095, 2017, A,
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Reference: [1] Patent: CN106279095, 2017, A,
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Reference: [1] Patent: CN106279095, 2017, A,
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Reference: [1] Patent: CN106279095, 2017, A,
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Reference: [1] Patent: CN106279095, 2017, A,
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Reference: [1] Patent: CN106279095, 2017, A,
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