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: 5g, 1g, 10g, 25g
- Available purity: >98%
- Inventory rows with stock: 4
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | -- | 2 In Stock | Shenzhen | Inquiry |
| 5g | >98% | 2 In Stock | Shanghai | Inquiry |
| 1g | -- | 1 In Stock | Shenzhen | Inquiry |
| 1g | >98% | 1 In Stock | Shenzhen | Inquiry |
| 10g | -- | 0 Out of Stock | Beijing | Inquiry |
| 10g | >98% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | >98% | 0 Out of Stock | Beijing | Inquiry |
125104-34-9 / methyl 2-formylpyridine-4-carboxylate
Basic Information
CAS
125104-34-9
Multi CAS
No
Molecular Formula
C8H7NO3
Molecular Weight
165.150000
Exact Mass
165.042593
SMILES
COC(=O)C1=CC(=NC=C1)C=O
InChI
InChI=1S/C8H7NO3/c1-12-8(11)6-2-3-9-7(4-6)5-10/h2-5H,1H3
InChIKey
FLXVRBSKKVMMQQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
40.96
TPSA
56.26
LogP / Solubility
WLOGP
0.68
MLOGP
0.59
XLogP3
0.5
Consensus LogP
0.59
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-3.24
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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