CAS RN: 881995-69-3
Benzenebutanoicacid,b-aMino-2,4,5-trifluoro-,Methylester,(bR)-
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.20251027 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS881995-69-3
- Purity/Analytical Methods: >99.0%
881995-69-3 / methyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate
Basic Information
CAS
881995-69-3
Multi CAS
Yes
Molecular Formula
C11F3H12NO2
Molecular Weight
247.210000
Exact Mass
247.082013
InChI
InChI=1S/C11H12F3NO2/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5,7H,2,4,15H2,1H3/t7-/m1/s1
InChIKey
AWFWTEYDIPQVSG-SSDOTTSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.63
TPSA
52.32
LogP / Solubility
WLOGP
1.54
MLOGP
1.36
XLogP3
1.4
Consensus LogP
1.43
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14
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
2
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