[email protected]
CAS 130912-52-6 3-(Aminomethyl)-5-methylhexanoic acid molecular structure lightbox
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.PackageAvailabilityWarehouseInquiry
Batchno.20260101 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS130912-52-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

130912-52-6 / 3-(aminomethyl)-5-methylhexanoic acid

Standard CAS: 130912-52-6 Multi CAS: No
Basic Information Computed Properties

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

Customers Also Viewed

Get In Touch

Contact Us