CAS RN: 541547-36-8
ethyl 3-(dibenzylaMino)-2,2-difluoropropanoate
- Product code: SSC-161748
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 | Beijing | Inquiry |
541547-36-8 / ethyl 3-(dibenzylamino)-2,2-difluoropropanoate
Basic Information
CAS
541547-36-8
Multi CAS
No
Molecular Formula
C19F2H21NO2
Molecular Weight
333.400000
Exact Mass
333.154035
InChI
InChI=1S/C19H21F2NO2/c1-2-24-18(23)19(20,21)15-22(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3
InChIKey
VZBXWYDVDVKRLV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
88.58
TPSA
29.54
LogP / Solubility
WLOGP
3.89
MLOGP
3.44
XLogP3
4.2
Consensus LogP
3.84
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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