CAS RN: 54920-98-8
2-Amino-2-carboxydiphenylsulphide
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.20250512 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS54920-98-8
- Purity/Analytical Methods: >99.0%
54920-98-8 / 2-(2-aminophenyl)sulfanylbenzoic acid
Basic Information
CAS
54920-98-8
Multi CAS
No
Molecular Formula
C13H11NO2S
Molecular Weight
245.300000
Exact Mass
245.051050
InChI
InChI=1S/C13H11NO2S/c14-10-6-2-4-8-12(10)17-11-7-3-1-5-9(11)13(15)16/h1-8H,14H2,(H,15,16)
InChIKey
RMNTUOAOPRWVLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.38
TPSA
63.32
LogP / Solubility
WLOGP
3.12
MLOGP
2.75
XLogP3
2.7
Consensus LogP
2.86
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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