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[ CAS No. 1338934-59-0 ]

{[proInfo.proName]} (Synonyms:IRE-1α inhibitor 1) ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1338934-59-0
Chemical Structure| 1338934-59-0
Structure of 1338934-59-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1338934-59-0 ]

CAS No. :1338934-59-0 MDL No. :MFCD31540824
Formula : C18H19NO7 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :361.35 g/mol Pubchem ID :89542346
Synonyms :

1. MKC8866

Calculated chemistry of of [ 1338934-59-0 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.39
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 96.34
TPSA : 106.28 Ų

Pharmacokinetics

GI absorption : High
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) : -8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : -0.13
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 1.64 mg/ml ; 0.00453 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 1.85 mg/ml ; 0.00511 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.99
Solubility : 0.0368 mg/ml ; 0.000102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.46

Safety of [ 1338934-59-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1338934-59-0 ]

* 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.

  • Downstream synthetic route of [ 1338934-59-0 ]

[ 1338934-59-0 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
46% for 1.5h; Inert atmosphere; 62 General procedure: A mixture of compound 5 (1 eq) and HMTA (4 eq) in HOAc was heated at 120° C. under nitrogen for 1.5 h. The reaction mixture turned to dark-yellow in the period. LCMS indicated that the reaction was completed. After cooled to RT, the solvent was removed under reduced pressure, the product was purified by Prep-HPLC to give compound 6. 2-(8-Formyl-7-hydroxy-6-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-methoxyethyl)acetamide was obtained by the above procedure from amine A1.18% yield
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