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: 5ml
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 5ml | ≥98% | 0 Out of Stock | Beijing | Inquiry |
2044-22-6 / N,N-di(nonyl)nonan-1-amine
Basic Information
CAS
2044-22-6
Multi CAS
No
Molecular Formula
C27H57N
Molecular Weight
395.700000
Exact Mass
395.449101
SMILES
CCCCCCCCCN(CCCCCCCCC)CCCCCCCCC
InChI
InChI=1S/C27H57N/c1-4-7-10-13-16-19-22-25-28(26-23-20-17-14-11-8-5-2)27-24-21-18-15-12-9-6-3/h4-27H2,1-3H3
InChIKey
ZQJAONQEOXOVNR-UHFFFAOYSA-N
Physical Properties
Physical Description
Clear colorless to pale yellow liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
1
Rotatable bonds
24
H-bond acceptors
1
Molar refractivity
130.42
TPSA
3.24
LogP / Solubility
WLOGP
9.54
MLOGP
8.42
XLogP3
12.1
Consensus LogP
10.02
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-9.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
