CAS RN: 80845-58-5
Methyl 1-Benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate
- Product code: SSC-189477
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: 1g, 5g, 0.1g, 0.25g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 6
- 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 |
|---|---|---|---|---|
| 1g | >97% | 4 In Stock | Shanghai | Inquiry |
| 5g | >97% | 3 In Stock | Shenzhen | Inquiry |
| 0.1g | >97% | 2 In Stock | Shanghai | Inquiry |
| 0.25g | >97% | 2 In Stock | Beijing | Inquiry |
| 10g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 2 In Stock | Beijing | Inquiry |
80845-58-5 / methyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
Basic Information
CAS
80845-58-5
Multi CAS
Yes
Molecular Formula
C14H17NO2
Molecular Weight
231.290000
Exact Mass
231.125929
InChI
InChI=1S/C14H17NO2/c1-17-14(16)13-7-9-15(10-8-13)11-12-5-3-2-4-6-12/h2-7H,8-11H2,1H3
InChIKey
YZWZFDZCHPQVMK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
66.44
TPSA
29.54
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
2
Consensus LogP
1.92
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-2.72
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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