CAS RN: 130912-52-6
3-(Aminomethyl)-5-methylhexanoic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260101 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS130912-52-6
- Purity/Analytical Methods: >99.0%
130912-52-6 / 3-(aminomethyl)-5-methylhexanoic acid
Basic Information
CAS
130912-52-6
Multi CAS
No
Molecular Formula
C8H17NO2
Molecular Weight
159.230000
Exact Mass
159.125929
SMILES
CC(C)CC(CC(=O)O)CN
InChI
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
InChIKey
AYXYPKUFHZROOJ-UHFFFAOYSA-N
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
44.25
TPSA
63.32
LogP / Solubility
WLOGP
1.08
MLOGP
0.95
XLogP3
-1.6
Consensus LogP
0.14
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-2.92
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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