CAS RN: 40546-35-8
Propionimidic acid ethyl ester HYDROCHLORIDE
- Product code: SSC-148803
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 |
40546-35-8 / ethyl propanimidate;hydrochloride
Basic Information
CAS
40546-35-8
Multi CAS
No
Molecular Formula
C5H12CLNO
Molecular Weight
137.610000
Exact Mass
137.060742
InChI
InChI=1S/C5H11NO.ClH/c1-3-5(6)7-4-2;/h6H,3-4H2,1-2H3;1H
InChIKey
ATZIPACKTBIFAX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.89
TPSA
33.08
LogP / Solubility
WLOGP
1.83
MLOGP
1.6
XLogP3
1.83
Consensus LogP
1.75
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately 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)
-2.26
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
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