CAS RN: 54914-98-6
trisodium 7-aminonaphthalene-1,3,6-trisulphonate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251219 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS54914-98-6
- Purity/Analytical Methods: >99.0%
54914-98-6 / trisodium;7-aminonaphthalene-1,3,6-trisulfonate
Basic Information
CAS
54914-98-6
Multi CAS
Yes
Molecular Formula
C10H6NNA3O9S3
Molecular Weight
449.300000
Exact Mass
448.889777
InChI
InChI=1S/C10H9NO9S3.3Na/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17;;;/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);;;/q;3*+1/p-3
InChIKey
JNVDPZMCBPFWKR-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
10
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
1
Molar refractivity
72.25
TPSA
197.62
LogP / Solubility
WLOGP
-9.85
MLOGP
-8.64
XLogP3
-9.85
Consensus LogP
-9.45
Log S (ESOL)
3.5
Class (ESOL)
Highly soluble
Log S (Ali)
3.87
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.24
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-12.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
