CAS RN: 163587-55-1
5-t-Butyl 2-Methyl pyridine-2,5-dicarboxylate
- Product code: SSC-071060
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: 0.1g, 0.25g, 5g, 1g
- Available purity: >95%
- Inventory rows with stock: 8
- 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 |
|---|---|---|---|---|
| 0.1g | -- | 5 In Stock | Shanghai | Inquiry |
| 0.1g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 0.25g | -- | 5 In Stock | Hong Kong | Inquiry |
| 0.25g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 5g | -- | 5 In Stock | Hong Kong | Inquiry |
| 5g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 1g | -- | 1 In Stock | Hong Kong | Inquiry |
| 1g | >95% | 1 In Stock | Beijing | Inquiry |
163587-55-1 / 5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate
Basic Information
CAS
163587-55-1
Multi CAS
No
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
SMILES
CC(C)(C)OC(=O)C1=CN=C(C=C1)C(=O)OC
InChI
InChI=1S/C12H15NO4/c1-12(2,3)17-10(14)8-5-6-9(13-7-8)11(15)16-4/h5-7H,1-4H3
InChIKey
XABUQHDIXPOBCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
60.75
TPSA
65.49
LogP / Solubility
WLOGP
1.82
MLOGP
1.61
XLogP3
1.9
Consensus LogP
1.78
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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