CAS RN: 2061996-54-9
(S)-2-Amino-2-(3-(methylthio)phenyl)ethanol hydrochloride
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.20260403 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2061996-54-9
- Purity/Analytical Methods: >99.0%
2061996-54-9 / (2S)-2-amino-2-(3-methylsulfanylphenyl)ethanol;hydrochloride
Basic Information
CAS
2061996-54-9
Multi CAS
No
Molecular Formula
C9H14ClNOS
Molecular Weight
219.730000
Exact Mass
219.048463
SMILES
CSC1=CC=CC(=C1)[C@@H](CO)N.Cl
InChI
InChI=1S/C9H13NOS.ClH/c1-12-8-4-2-3-7(5-8)9(10)6-11;/h2-5,9,11H,6,10H2,1H3;1H/t9-;/m1./s1
InChIKey
FAKQQESIYANEIA-SBSPUUFOSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.49
TPSA
46.25
LogP / Solubility
WLOGP
1.82
MLOGP
1.61
XLogP3
1.82
Consensus LogP
1.75
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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