CAS RN: 1245700-93-9
4-(2-AMinoethyl)benzenesulfonic acid hydrochloride
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.20250601 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1245700-93-9
- Purity/Analytical Methods: >99.0%
1245700-93-9 / 4-(2-aminoethyl)benzenesulfonic acid;hydrochloride
Basic Information
CAS
1245700-93-9
Multi CAS
No
Molecular Formula
C8H12ClNO3S
Molecular Weight
237.700000
Exact Mass
237.022642
SMILES
C1=CC(=CC=C1CCN)S(=O)(=O)O.Cl
InChI
InChI=1S/C8H11NO3S.ClH/c9-6-5-7-1-3-8(4-2-7)13(10,11)12;/h1-4H,5-6,9H2,(H,10,11,12);1H
InChIKey
QQWBHFBIGBXMRG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.26
TPSA
80.39
LogP / Solubility
WLOGP
0.86
MLOGP
0.76
XLogP3
0.86
Consensus LogP
0.83
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-3.56
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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