CAS RN: 1256794-75-8
3-(difluoromethyl)pyridine-2-carboxylic acid
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: SSC-030688
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 |
1256794-75-8 / 3-(difluoromethyl)pyridine-2-carboxylic acid
Basic Information
CAS
1256794-75-8
Multi CAS
No
Molecular Formula
C7H5F2NO2
Molecular Weight
173.120000
Exact Mass
173.028835
SMILES
C1=CC(=C(N=C1)C(=O)O)C(F)F
InChI
InChI=1S/C7H5F2NO2/c8-6(9)4-2-1-3-10-5(4)7(11)12/h1-3,6H,(H,11,12)
InChIKey
YSKFTQKVLHFVKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.15
TPSA
50.19
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
1.3
Consensus LogP
1.51
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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