CAS RN: 890146-60-8
3-(Dibenzylamino)-2,2-difluoropropanoic acid
- Product code: SSC-200859
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
890146-60-8 / 3-(dibenzylamino)-2,2-difluoropropanoic acid
Basic Information
CAS
890146-60-8
Multi CAS
No
Molecular Formula
C17F2H17NO2
Molecular Weight
305.320000
Exact Mass
305.122735
InChI
InChI=1S/C17H17F2NO2/c18-17(19,16(21)22)13-20(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,21,22)
InChIKey
PIMXRMKJPFZDGP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
79.58
TPSA
40.54
LogP / Solubility
WLOGP
3.41
MLOGP
3.01
XLogP3
1.2
Consensus LogP
2.54
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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