![CAS 49546-06-7 4,4′-(1,3,6,8-tetraoxobenzo[lmn][3,8]phenanthroline-2,7(1H,3H,6H,8H)-diyl)dibenzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/49546-06-7.gif)
CAS RN: 49546-06-7
4,4′-(1,3,6,8-tetraoxobenzo[lmn][3,8]phenanthroline-2,7(1H,3H,6H,8H)-diyl)dibenzoic acid
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250613 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS49546-06-7
- Purity/Analytical Methods: >99.0%
49546-06-7 / 4-[13-(4-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
Basic Information
CAS
49546-06-7
Multi CAS
No
Molecular Formula
C28H14N2O8
Molecular Weight
506.400000
Exact Mass
506.075015
SMILES
C1=CC(=CC=C1C(=O)O)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C(=O)N(C5=O)C6=CC=C(C=C6)C(=O)O)C2=O
InChI
InChI=1S/C28H14N2O8/c31-23-17-9-11-19-22-20(26(34)30(25(19)33)16-7-3-14(4-8-16)28(37)38)12-10-18(21(17)22)24(32)29(23)15-5-1-13(2-6-15)27(35)36/h1-12H,(H,35,36)(H,37,38)
InChIKey
YNACRJFIOLJWEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
22
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
133.03
TPSA
149.36
LogP / Solubility
WLOGP
3.84
MLOGP
3.41
XLogP3
3.3
Consensus LogP
3.52
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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