CAS RN: 196504-57-1
APTS
Product Availability
Choose a grade to view its available package options.
9 package records6 with current stock4 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260415 | 5mg / 25mg / 100mg | Confirm by inquiry | Shanghai, Shandong, Guangdong | Inquiry |
- Product code: starshine_CAS196504-57-1
- Purity/Analytical Methods: >99.0%
196504-57-1 / trisodium;8-aminopyrene-1,3,6-trisulfonate
Basic Information
CAS
196504-57-1
Multi CAS
No
Molecular Formula
C16H8NNa3O9S3
Molecular Weight
523.400000
Exact Mass
522.905427
SMILES
C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)N)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/C16H11NO9S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6H,17H2,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3
InChIKey
XSTNYACEWLNWPY-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
1
Molar refractivity
98.45
TPSA
197.62
LogP / Solubility
WLOGP
-8.11
MLOGP
-7.1
XLogP3
-8.11
Consensus LogP
-7.77
Log S (ESOL)
1.85
Class (ESOL)
Highly soluble
Log S (Ali)
2
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.31
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)
-11.67
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
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
Ti3AlC2
- CAS RN: 196506-01-1
- Product Code: starshine_CAS196506-01-1
- Purity/Analytical method: >99.0%
-
Ethyl 3-(2,3-Dihydrobenzofuran-5-yl)propenoate
- CAS RN: 196597-65-6
- Product Code: starshine_CAS196597-65-6
- Purity/Analytical method: >99.0%
-
Ethyl 3-(7-Bromo-2,3-dihydro-1-benzofuran-5-yl)propanoate
- CAS RN: 196597-67-8
- Product Code: starshine_CAS196597-67-8
- Purity/Analytical method: >99.0%
-
Ethyl 3-(6,7-Dibromo-2,3-dihydro-1-benzofuran-5-yl)propanoate
- CAS RN: 196597-75-8
- Product Code: starshine_CAS196597-75-8
- Purity/Analytical method: >99.0%
-
4,5-Dibromo-1,2,6,7-tertahydro-8H-indeno[5,4-b]furan-8-one
- CAS RN: 196597-77-0
- Product Code: SSC-092823
-
Acetonitrile, (1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-ylidene)-, (2E)-
- CAS RN: 196597-79-2
- Product Code: SSC-092825
![CAS 196597-77-0 4,5-Dibromo-1,2,6,7-tertahydro-8H-indeno[5,4-b]furan-8-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/196597-77-0.gif)
![CAS 196597-79-2 Acetonitrile, (1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-ylidene)-, (2E)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/196597-79-2.gif)