![CAS 1258649-52-3 METHYL 3-AMINO-3-[4-(METHYLSULFANYL)PHENYL]PROPANOATE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258649-52-3.gif)
CAS RN: 1258649-52-3
METHYL 3-AMINO-3-[4-(METHYLSULFANYL)PHENYL]PROPANOATE 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.20250513 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1258649-52-3
- Purity/Analytical Methods: >99.0%
1258649-52-3 / methyl 3-amino-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
Basic Information
CAS
1258649-52-3
Multi CAS
No
Molecular Formula
C11H16ClNO2S
Molecular Weight
261.770000
Exact Mass
261.059028
SMILES
COC(=O)CC(C1=CC=C(C=C1)SC)N.Cl
InChI
InChI=1S/C11H15NO2S.ClH/c1-14-11(13)7-10(12)8-3-5-9(15-2)6-4-8;/h3-6,10H,7,12H2,1-2H3;1H
InChIKey
SEBDXZVXVJCLIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.03
TPSA
52.32
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
2.39
Consensus LogP
2.3
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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