CAS RN: 1313187-37-9
4,4′-(9-oxo-9H-fluorene-2,7-diyl)dibenzoic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250806 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1313187-37-9
- Purity/Analytical Methods: >99.0%
1313187-37-9 / 4-[7-(4-carboxyphenyl)-9-oxofluoren-2-yl]benzoic acid
Basic Information
CAS
1313187-37-9
Multi CAS
No
Molecular Formula
C27H16O5
Molecular Weight
420.400000
Exact Mass
420.099774
SMILES
C1=CC(=CC=C1C2=CC3=C(C=C2)C4=C(C3=O)C=C(C=C4)C5=CC=C(C=C5)C(=O)O)C(=O)O
InChI
InChI=1S/C27H16O5/c28-25-23-13-19(15-1-5-17(6-2-15)26(29)30)9-11-21(23)22-12-10-20(14-24(22)25)16-3-7-18(8-4-16)27(31)32/h1-14H,(H,29,30)(H,31,32)
InChIKey
QYPCSSCIWPJZDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
24
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
120.1
TPSA
91.67
LogP / Solubility
WLOGP
5.63
MLOGP
4.98
XLogP3
5.4
Consensus LogP
5.34
Log S (ESOL)
-6.28
Class (ESOL)
Insoluble
Log S (Ali)
-7.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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