CAS RN: 145872-59-9
2-((4-Aminobenzyl)sulfonyl)ethanol
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250424 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS145872-59-9
- Purity/Analytical Methods: >99.0%
145872-59-9 / 2-[(4-aminophenyl)methylsulfonyl]ethanol
Basic Information
CAS
145872-59-9
Multi CAS
No
Molecular Formula
C9H13NO3S
Molecular Weight
215.270000
Exact Mass
215.061614
SMILES
C1=CC(=CC=C1CS(=O)(=O)CCO)N
InChI
InChI=1S/C9H13NO3S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4,11H,5-7,10H2
InChIKey
HWMLEMOAAGCZRL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.43
TPSA
80.39
LogP / Solubility
WLOGP
0.18
MLOGP
0.16
XLogP3
-0.3
Consensus LogP
0.01
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
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)
-3.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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