CAS RN: 77234-00-5
Dimethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate
- Product code: SSC-186724
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
77234-00-5 / dimethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate
Basic Information
CAS
77234-00-5
Multi CAS
No
Molecular Formula
C17H17NO4
Molecular Weight
299.320000
Exact Mass
299.115758
InChI
InChI=1S/C17H17NO4/c1-10-13(16(19)21-3)15(12-8-6-5-7-9-12)14(11(2)18-10)17(20)22-4/h5-9H,1-4H3
InChIKey
ZRODZECCHZZHBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
81.83
TPSA
65.49
LogP / Solubility
WLOGP
2.94
MLOGP
2.6
XLogP3
3
Consensus LogP
2.85
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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