CAS RN: 114781-14-5
(R)-2-AMINO-2-ETHYLHEXANOIC ACID
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.20250218 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS114781-14-5
- Purity/Analytical Methods: >99.0%
114781-14-5 / (2R)-2-amino-2-ethylhexanoic acid
2-Amino-2-ethylhexanoic acid | 2-Amino-2-ethyl-hexanoic acid | NSC44106
Basic Information
CAS
114781-14-5
Multi CAS
Yes
Molecular Formula
C8H17NO2
Molecular Weight
159.230000
Exact Mass
159.125929
SMILES
CCCC[C@](CC)(C(=O)O)N
InChI
InChI=1S/C8H17NO2/c1-3-5-6-8(9,4-2)7(10)11/h3-6,9H2,1-2H3,(H,10,11)/t8-/m1/s1
InChIKey
QUDXVGQYPUXXER-MRVPVSSYSA-N
Synonyms
2-Amino-2-ethylhexanoic acid
2-Amino-2-ethyl-hexanoic acid
NSC44106
MFCD02662647
ethyl a-aminocaproate
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.37
TPSA
63.32
LogP / Solubility
WLOGP
1.37
MLOGP
1.2
XLogP3
-0.9
Consensus LogP
0.56
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.43
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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