![CAS 852851-90-2 5-[(DIETHYLAMINO)SULFONYL]-2-[(2-HYDROXYETHYL)AMINO]BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1229701.gif)
CAS RN: 852851-90-2
5-[(DIETHYLAMINO)SULFONYL]-2-[(2-HYDROXYETHYL)AMINO]BENZOIC ACID
- Product code: SSC-193611
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
852851-90-2 / 5-(diethylsulfamoyl)-2-(2-hydroxyethylamino)benzoic acid
Basic Information
CAS
852851-90-2
Multi CAS
No
Molecular Formula
C13H20N2O5S
Molecular Weight
316.380000
Exact Mass
316.109293
InChI
InChI=1S/C13H20N2O5S/c1-3-15(4-2)21(19,20)10-5-6-12(14-7-8-16)11(9-10)13(17)18/h5-6,9,14,16H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKey
PDFYTPYMRMERDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
79.08
TPSA
106.94
LogP / Solubility
WLOGP
0.82
MLOGP
0.74
XLogP3
1.2
Consensus LogP
0.92
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-4.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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