CAS RN: 89536-89-0
benzyl (2S)-3-methyl-2-(methylamino)butanoatehydrochloride
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.20251118 | 100mg / 250mg / 1g / 5g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS89536-89-0
- Purity/Analytical Methods: >99.0%
89536-89-0 / benzyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
Basic Information
CAS
89536-89-0
Multi CAS
Yes
Molecular Formula
C13H20CLNO2
Molecular Weight
257.750000
Exact Mass
257.118257
InChI
InChI=1S/C13H19NO2.ClH/c1-10(2)12(14-3)13(15)16-9-11-7-5-4-6-8-11;/h4-8,10,12,14H,9H2,1-3H3;1H/t12-;/m0./s1
InChIKey
IIOWXLQHGRGBOA-YDALLXLXSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.17
TPSA
38.33
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.59
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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