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 | Hong Kong | Inquiry |
2096495-59-7 / 3-aminopropanoic acid;hydroiodide
Basic Information
CAS
2096495-59-7
Multi CAS
No
Molecular Formula
C3H8INO2
Molecular Weight
217.010000
Exact Mass
216.959980
SMILES
C(CN)C(=O)O.I
InChI
InChI=1S/C3H7NO2.HI/c4-2-1-3(5)6;/h1-2,4H2,(H,5,6);1H
InChIKey
XAKAQFUGWUAPJN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
36.72
TPSA
63.32
LogP / Solubility
WLOGP
0.04
MLOGP
0.04
XLogP3
0.04
Consensus LogP
0.04
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
Class (SILICOS-IT)
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)
-4.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
-
Ethylamine Hydroiodide
- CAS RN: 506-58-1
- Product Code: ICTE1045
- Purity/Analytical method: >98.0%(T)(N)
