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CAS 53241-90-0 2-[(6-METHOXYPYRIDIN-3-YLAMINO)METHYLENE]MALONIC ACID DIETHYL ESTER molecular structure lightbox
CAS RN: 53241-90-0

2-[(6-METHOXYPYRIDIN-3-YLAMINO)METHYLENE]MALONIC ACID DIETHYL ESTER

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250601 1g / 5g / 10g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS53241-90-0
  • Purity/Analytical Methods: >99.0%
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53241-90-0 / diethyl 2-[[(6-methoxy-3-pyridinyl)amino]methylidene]propanedioate

Standard CAS: 53241-90-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53241-90-0
Multi CAS
Yes
Molecular Formula
C14H18N2O5
Molecular Weight
294.300000
Exact Mass
294.121572
InChI
InChI=1S/C14H18N2O5/c1-4-20-13(17)11(14(18)21-5-2)9-15-10-6-7-12(19-3)16-8-10/h6-9,15H,4-5H2,1-3H3
InChIKey
FJDMNLFVZHBIHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
75.76
TPSA
86.75

LogP / Solubility

WLOGP
1.51
MLOGP
1.34
XLogP3
2.5
Consensus LogP
1.78
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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