CAS RN: 20096-53-1
2,6-ANS
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.20260411 | 50mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS20096-53-1
- Purity/Analytical Methods: >99.0%
20096-53-1 / 6-anilinonaphthalene-2-sulfonic acid
Basic Information
CAS
20096-53-1
Multi CAS
No
Molecular Formula
C16H13NO3S
Molecular Weight
299.300000
Exact Mass
299.061614
SMILES
C1=CC=C(C=C1)NC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C16H13NO3S/c18-21(19,20)16-9-7-12-10-15(8-6-13(12)11-16)17-14-4-2-1-3-5-14/h1-11,17H,(H,18,19,20)
InChIKey
DTFZXNJFEIZTJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
83.49
TPSA
66.4
LogP / Solubility
WLOGP
3.83
MLOGP
3.38
XLogP3
2.2
Consensus LogP
3.14
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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