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 |
61381-04-2 / 2-(3,4-diethoxyphenyl)ethanamine
Basic Information
CAS
61381-04-2
Multi CAS
Yes
Molecular Formula
C12H19NO2
Molecular Weight
209.280000
Exact Mass
209.141579
InChI
InChI=1S/C12H19NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKey
YOUNXJAJHCCMNK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.54
TPSA
44.48
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.5
Consensus LogP
1.75
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.39
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
2,3-dihydro-2,3-dioxo-1H-Indole-5-carbonitrile
- CAS RN: 61394-92-1
- Product Code: SSC-170248
-
