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 |
173282-21-8 / 4-amino-2,2-difluoropentanedioic acid
Basic Information
CAS
173282-21-8
Multi CAS
No
Molecular Formula
C5H7F2NO4
Molecular Weight
183.110000
Exact Mass
183.034314
SMILES
C(C(C(=O)O)N)C(C(=O)O)(F)F
InChI
InChI=1S/C5H7F2NO4/c6-5(7,4(11)12)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)
InChIKey
LLRDKDQMMRICLM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
32.81
TPSA
100.62
LogP / Solubility
WLOGP
-0.49
MLOGP
-0.43
XLogP3
-2.8
Consensus LogP
-1.24
Log S (ESOL)
-0.4
Class (ESOL)
Very soluble
Log S (Ali)
-0.71
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.92
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)
-4.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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