Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
37759-73-2 / (E)-4,4-difluorobut-2-enoic acid
Basic Information
CAS
37759-73-2
Multi CAS
Yes
Molecular Formula
C4F2H4O2
Molecular Weight
122.070000
Exact Mass
122.017936
InChI
InChI=1S/C4H4F2O2/c5-3(6)1-2-4(7)8/h1-3H,(H,7,8)/b2-1+
InChIKey
IAXOWEBVJCVNQS-OWOJBTEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
22.78
TPSA
37.3
LogP / Solubility
WLOGP
0.89
MLOGP
0.78
XLogP3
0.9
Consensus LogP
0.86
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
Class (SILICOS-IT)
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)
-2.83
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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