![CAS 2006277-32-1 N-[3-(2,2-Diethoxyethoxy)benzyl]-2,2-diethoxyethylamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-32-1.png)
CAS RN: 2006277-32-1
N-[3-(2,2-Diethoxyethoxy)benzyl]-2,2-diethoxyethylamine
- Product code: SSC-094483
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 | Shenzhen | Inquiry |
2006277-32-1 / N-[[3-(2,2-diethoxyethoxy)phenyl]methyl]-2,2-diethoxyethanamine
Basic Information
CAS
2006277-32-1
Multi CAS
No
Molecular Formula
C19H33NO5
Molecular Weight
355.500000
Exact Mass
355.235873
SMILES
CCOC(CNCC1=CC(=CC=C1)OCC(OCC)OCC)OCC
InChI
InChI=1S/C19H33NO5/c1-5-21-18(22-6-2)14-20-13-16-10-9-11-17(12-16)25-15-19(23-7-3)24-8-4/h9-12,18-20H,5-8,13-15H2,1-4H3
InChIKey
HLYHRTCPILKGQM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
15
H-bond acceptors
6
H-bond donors
1
Molar refractivity
97.72
TPSA
58.18
LogP / Solubility
WLOGP
2.95
MLOGP
2.62
XLogP3
2.5
Consensus LogP
2.69
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79
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
2.5
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