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 |
105321-50-4 / 1-(3,4-diethoxyphenyl)ethanamine
1-(3,4-diethoxyphenyl)ethanamine | 1-(3,4-Diethoxy-phenyl)-ethylamine | 1-(3,4-diethoxyphenyl)ethan-1-amine
Basic Information
CAS
105321-50-4
Multi CAS
No
Molecular Formula
C12H19NO2
Molecular Weight
209.280000
Exact Mass
209.141579
SMILES
CCOC1=C(C=C(C=C1)C(C)N)OCC
InChI
InChI=1S/C12H19NO2/c1-4-14-11-7-6-10(9(3)13)8-12(11)15-5-2/h6-9H,4-5,13H2,1-3H3
InChIKey
OXUSXEBIIDKQFW-UHFFFAOYSA-N
Synonyms
1-(3,4-diethoxyphenyl)ethanamine
1-(3,4-Diethoxy-phenyl)-ethylamine
1-(3,4-diethoxyphenyl)ethan-1-amine
MFCD03992482
[1-(3,4-Diethoxyphenyl)ethyl]amine
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.38
TPSA
44.48
LogP / Solubility
WLOGP
2.5
MLOGP
2.2
XLogP3
1.9
Consensus LogP
2.2
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly 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)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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