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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
122433-52-7 / methyl 5-fluoro-2-methoxypyridine-3-carboxylate
Basic Information
CAS
122433-52-7
Multi CAS
No
Molecular Formula
C8H8FNO3
Molecular Weight
185.150000
Exact Mass
185.048821
SMILES
COC1=C(C=C(C=N1)F)C(=O)OC
InChI
InChI=1S/C8H8FNO3/c1-12-7-6(8(11)13-2)3-5(9)4-10-7/h3-4H,1-2H3
InChIKey
DDKRCQZGZYDVLM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
42.09
TPSA
48.42
LogP / Solubility
WLOGP
1.02
MLOGP
0.89
XLogP3
1.1
Consensus LogP
1
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
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)
-3.13
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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