CAS RN: 2140-53-6
H-BETA-ALA-BETA-ALA-OH
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.20251014 | 10mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2140-53-6
- Purity/Analytical Methods: >99.0%
2140-53-6 / 3-(3-aminopropanoylamino)propanoic acid
Basic Information
CAS
2140-53-6
Multi CAS
No
Molecular Formula
C6H12N2O3
Molecular Weight
160.170000
Exact Mass
160.084792
SMILES
C(CN)C(=O)NCCC(=O)O
InChI
InChI=1S/C6H12N2O3/c7-3-1-5(9)8-4-2-6(10)11/h1-4,7H2,(H,8,9)(H,10,11)
InChIKey
DWCSTCCKNZMDHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
38.93
TPSA
92.42
LogP / Solubility
WLOGP
-1.07
MLOGP
-0.95
XLogP3
-4.2
Consensus LogP
-2.07
Log S (ESOL)
0.17
Class (ESOL)
Highly soluble
Log S (Ali)
-0.1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.41
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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