CAS RN: 14502-46-6
12-TRIDECYNOIC 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.20250325 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS14502-46-6
- Purity/Analytical Methods: >99.0%
14502-46-6 / tridec-12-ynoic acid
Basic Information
CAS
14502-46-6
Multi CAS
No
Molecular Formula
C13H22O2
Molecular Weight
210.310000
Exact Mass
210.161980
SMILES
C#CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1H,3-12H2,(H,14,15)
InChIKey
HWIFJCZFXIICIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.77
Rotatable bonds
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
62.64
TPSA
37.3
LogP / Solubility
WLOGP
3.61
MLOGP
3.17
XLogP3
4.4
Consensus LogP
3.73
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.22
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)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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