CAS RN: 85532-41-8
ETHYL 3-(BENZYLAMINO)-3-METHYLBUTANOATE HCL
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.20260604 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS85532-41-8
- Purity/Analytical Methods: >99.0%
85532-41-8 / ethyl 3-(benzylamino)-3-methylbutanoate;hydrochloride
Basic Information
CAS
85532-41-8
Multi CAS
No
Molecular Formula
C14H22CLNO2
Molecular Weight
271.780000
Exact Mass
271.133907
InChI
InChI=1S/C14H21NO2.ClH/c1-4-17-13(16)10-14(2,3)15-11-12-8-6-5-7-9-12;/h5-9,15H,4,10-11H2,1-3H3;1H
InChIKey
DUZUEWHUONPTKI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.86
TPSA
38.33
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
2.93
Consensus LogP
2.82
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly 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)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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