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CAS 1240327-15-4 5-(pyridin-4-ylmethoxy)-isophthalic acid molecular structure lightbox
CAS RN: 1240327-15-4

5-(pyridin-4-ylmethoxy)-isophthalic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251005 100mg / 500mg / 1g / 5g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: LINP887451
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1240327-15-4 / 5-(pyridin-4-ylmethoxy)benzene-1,3-dicarboxylic acid

Standard CAS: 1240327-15-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1240327-15-4
Multi CAS
No
Molecular Formula
C14H11NO5
Molecular Weight
273.240000
Exact Mass
273.063722
SMILES
C1=CN=CC=C1COC2=CC(=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C14H11NO5/c16-13(17)10-5-11(14(18)19)7-12(6-10)20-8-9-1-3-15-4-2-9/h1-7H,8H2,(H,16,17)(H,18,19)
InChIKey
ANYWVTSQEOSVIU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.93
TPSA
96.72

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
1.4
Consensus LogP
1.76
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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