CAS RN: 115787-83-2
1-ACETOXYPYRENE-3,6,8-TRISULFONIC ACID TRISODIUM SALT
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.20260322 | 200mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS115787-83-2
- Purity/Analytical Methods: >99.0%
115787-83-2 / trisodium;8-acetyloxypyrene-1,3,6-trisulfonate
trisodium 8-(acetyloxy)pyrene-1,3,6-trisulfonate | DTXSID00552817 | RefChem:1100541
Basic Information
CAS
115787-83-2
Multi CAS
Yes
Molecular Formula
C18H9Na3O11S3
Molecular Weight
566.400000
Exact Mass
565.900007
SMILES
CC(=O)OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/C18H12O11S3.3Na/c1-8(19)29-13-6-14(30(20,21)22)10-4-5-12-16(32(26,27)28)7-15(31(23,24)25)11-3-2-9(13)17(10)18(11)12;;;/h2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3
InChIKey
AVWTVIHOBLSYNA-UHFFFAOYSA-K
Synonyms
trisodium 8-(acetyloxy)pyrene-1,3,6-trisulfonate
DTXSID00552817
RefChem:1100541
DTXCID80503600
8-Acetoxypyrene-1,3,6-trisulfonic acid trisodium salt
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
11
Molar refractivity
105.34
TPSA
197.9
LogP / Solubility
WLOGP
-7.77
MLOGP
-6.79
XLogP3
-7.77
Consensus LogP
-7.44
Log S (ESOL)
1.47
Class (ESOL)
Highly soluble
Log S (Ali)
1.4
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.62
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)
-11.69
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
8-OCTANOYLOXYPYRENE-1,3,6-TRISULFONIC ACID TRISODIUM SALT
- CAS RN: 115787-84-3
- Product Code: starshine_CAS115787-84-3
- Purity/Analytical method: >99.0%
-
Quercetin 3-O-robinoside-7-O-glucoside
- CAS RN: 115794-37-1
- Product Code: starshine_CAS115794-37-1
- Purity/Analytical method: >99.0%
-
5-[3-(TRIFLUOROACETAMIDO)-E-1-PROPENYL]-2′-DEOXYURIDINE
- CAS RN: 115794-55-3
- Product Code: SSC-015528
-
-
-
C-[1-(3-CHLORO-PHENYL)-CYCLOPROPYL]-METHYLAMINE
- CAS RN: 115816-31-4
- Product Code: SSC-015539
![CAS 115794-55-3 5-[3-(TRIFLUOROACETAMIDO)-E-1-PROPENYL]-2′-DEOXYURIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/115794-55-3.gif)
![CAS 115816-31-4 C-[1-(3-CHLORO-PHENYL)-CYCLOPROPYL]-METHYLAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/115816-31-4.gif)