Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 100g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
54301-26-7 / 2-(undec-10-enoylamino)acetic acid
Basic Information
CAS
54301-26-7
Multi CAS
No
Molecular Formula
C13H23NO3
Molecular Weight
241.330000
Exact Mass
241.167794
InChI
InChI=1S/C13H23NO3/c1-2-3-4-5-6-7-8-9-10-12(15)14-11-13(16)17/h2H,1,3-11H2,(H,14,15)(H,16,17)
InChIKey
ZROLMAVYZOMHRS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.69
Rotatable bonds
11
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.78
TPSA
66.4
LogP / Solubility
WLOGP
2.49
MLOGP
2.2
XLogP3
3.2
Consensus LogP
2.63
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly 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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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