CAS RN: 259685-49-9
Dodecyl 2-(dimethylamino)propanoate hydrochloride
- Product code: SSC-122709
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
259685-49-9 / dodecyl 2-(dimethylamino)propanoate;hydrochloride
Basic Information
CAS
259685-49-9
Multi CAS
No
Molecular Formula
C17H36ClNO2
Molecular Weight
321.900000
Exact Mass
321.243457
SMILES
CCCCCCCCCCCCOC(=O)C(C)N(C)C.Cl
InChI
InChI=1S/C17H35NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4;/h16H,5-15H2,1-4H3;1H
InChIKey
IPWWTXFQEUNUNX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.94
Rotatable bonds
13
H-bond acceptors
3
H-bond donors
1
Molar refractivity
93.2
TPSA
29.54
LogP / Solubility
WLOGP
4.82
MLOGP
4.26
XLogP3
4.82
Consensus LogP
4.63
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.32
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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