CAS RN: 126378-73-2
benzyl 3,4-dihydro-4-oxo-2-phenylpyridine-1(2H)-carboxylate
- Product code: SSC-033508
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 | Beijing | Inquiry |
126378-73-2 / benzyl 4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate
Basic Information
CAS
126378-73-2
Multi CAS
No
Molecular Formula
C19H17NO3
Molecular Weight
307.300000
Exact Mass
307.120843
SMILES
C1C(N(C=CC1=O)C(=O)OCC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C19H17NO3/c21-17-11-12-20(18(13-17)16-9-5-2-6-10-16)19(22)23-14-15-7-3-1-4-8-15/h1-12,18H,13-14H2
InChIKey
HTXHSSNSXZBPKU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.16
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
86.41
TPSA
46.61
LogP / Solubility
WLOGP
3.85
MLOGP
3.4
XLogP3
2.8
Consensus LogP
3.35
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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