![CAS 22572-40-3 1-[3-(Dimethylamino)propyl]-3-ethylcarbodiimide Methiodide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d5334-jpgcontextbwfzdgvyfhjvb3r8mjc1mjj8aw1hz2uvanblz3xoytivadk1lzg5mzaznjgwotqymzgvrduzmzquanbnfdhhmwnlzjriodu3zdu4ngeymju2mjlizjg4n2y2ndfizjbinzgxn2fmzmjimdq2m2ewmwnizjkxnji4mwfmyme.jpeg)
CAS RN: 22572-40-3
1-[3-(Dimethylamino)propyl]-3-ethylcarbodiimide Methiodide
- Product code: SSC-110365
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: 25g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
22572-40-3 / 3-(ethyliminomethylideneamino)propyl-trimethylazanium iodide
Basic Information
CAS
22572-40-3
Multi CAS
No
Molecular Formula
C9H20IN3
Molecular Weight
297.180000
Exact Mass
297.070200
SMILES
CCN=C=NCCC[N+](C)(C)C.[I-]
InChI
InChI=1S/C9H20N3.HI/c1-5-10-9-11-7-6-8-12(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKey
AGSKWMRPXWHSPF-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
52.79
TPSA
24.72
LogP / Solubility
WLOGP
-1.72
MLOGP
-1.5
XLogP3
-1.72
Consensus LogP
-1.65
Log S (ESOL)
-0.27
Class (ESOL)
Very soluble
Log S (Ali)
-0.76
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.76
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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