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 |
1190315-81-1 / 2-fluoro-4-methoxypyridine-3-carboxylic acid
2-Fluoro-4-methoxynicotinic acid | 2-fluoro-4-methoxypyridine-3-carboxylic acid | MFCD12828253
Basic Information
CAS
1190315-81-1
Multi CAS
Yes
Molecular Formula
C7H6FNO3
Molecular Weight
171.130000
Exact Mass
171.033171
SMILES
COC1=C(C(=NC=C1)F)C(=O)O
InChI
InChI=1S/C7H6FNO3/c1-12-4-2-3-9-6(8)5(4)7(10)11/h2-3H,1H3,(H,10,11)
InChIKey
WHEHLONNPASLOU-UHFFFAOYSA-N
Synonyms
2-Fluoro-4-methoxynicotinic acid
2-fluoro-4-methoxypyridine-3-carboxylic acid
MFCD12828253
3-Pyridinecarboxylic acid, 2-fluoro-4-methoxy-
2-fluoro-4-methoxy-pyridine-3-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.71
TPSA
59.42
LogP / Solubility
WLOGP
0.93
MLOGP
0.81
XLogP3
0.8
Consensus LogP
0.85
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-3.11
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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