CAS RN: 206659-00-9
8-ANILINO-1-NAPHTHALENESULFONIC ACID AMMONIUM SALT HYDRATE, 97
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250410 | 1g / 5g / 25g / 100g / 250g | Confirm by inquiry | Shanghai, Shandong | 8-10 business days | Inquiry |
- Product code: starshine_CAS206659-00-9
- Purity/Analytical Methods: >99.0%
206659-00-9 / 8-anilinonaphthalene-1-sulfonic acid;azane;hydrate
Basic Information
CAS
206659-00-9
Multi CAS
No
Molecular Formula
C16H18N2O4S
Molecular Weight
334.400000
Exact Mass
334.098728
SMILES
C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O.N.O
InChI
InChI=1S/C16H13NO3S.H3N.H2O/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;;/h1-11,17H,(H,18,19,20);1H3;1H2
InChIKey
WCSOAGYLOWUTAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
92.12
TPSA
132.9
LogP / Solubility
WLOGP
3.17
MLOGP
2.8
XLogP3
3.17
Consensus LogP
3.05
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
