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CAS 1645-24-5 4-(4-Fluorobenzoyl)isophthalic Acid molecular structure lightbox
CAS RN: 1645-24-5

4-(4-Fluorobenzoyl)isophthalic Acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250116 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1645-24-5
  • Purity/Analytical Methods: >99.0%
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1645-24-5 / 4-(4-fluorobenzoyl)benzene-1,3-dicarboxylic acid

Standard CAS: 1645-24-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1645-24-5
Multi CAS
No
Molecular Formula
C15H9FO5
Molecular Weight
288.230000
Exact Mass
288.043402
SMILES
C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2)C(=O)O)C(=O)O)F
InChI
InChI=1S/C15H9FO5/c16-10-4-1-8(2-5-10)13(17)11-6-3-9(14(18)19)7-12(11)15(20)21/h1-7H,(H,18,19)(H,20,21)
InChIKey
JVUHTPARUDQETP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.19
TPSA
91.67

LogP / Solubility

WLOGP
2.45
MLOGP
2.17
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly 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)
-2.74

Drug-likeness / Medicinal Chemistry

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

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