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, 10g, 25g, 0.25g, 1g, 100g
- Available purity: >97%
- Inventory rows with stock: 5
- 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 | >97% | 5 In Stock | Shenzhen | Inquiry |
| 10g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 3 In Stock | Beijing | Inquiry |
| 0.25g | >97% | 2 In Stock | Beijing | Inquiry |
| 1g | >97% | 2 In Stock | Shanghai | Inquiry |
| 100g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
1013648-04-8 / methyl 2,6-dichloro-4-methylpyridine-3-carboxylate
methyl 2,6-dichloro-4-methylnicotinate | methyl 2,6-dichloro-4-methylpyridine-3-carboxylate | MFCD15144593
Basic Information
CAS
1013648-04-8
Multi CAS
No
Molecular Formula
C8H7Cl2NO2
Molecular Weight
220.050000
Exact Mass
218.985384
SMILES
CC1=CC(=NC(=C1C(=O)OC)Cl)Cl
InChI
InChI=1S/C8H7Cl2NO2/c1-4-3-5(9)11-7(10)6(4)8(12)13-2/h3H,1-2H3
InChIKey
QOTFUYQFPHLJTM-UHFFFAOYSA-N
Synonyms
methyl 2,6-dichloro-4-methylnicotinate
methyl 2,6-dichloro-4-methylpyridine-3-carboxylate
MFCD15144593
3-Pyridinecarboxylic acid, 2,6-dichloro-4-methyl-, methyl ester
methyl 2,6-dichloro-4-methyl-pyridine-3-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
50.33
TPSA
39.19
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
3
Consensus LogP
2.56
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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