CAS RN: 1831094-06-4
methyl 2-((6-isopropyl-2-oxo-1-phenyl-1,2-dihydropyridin-4-yl)amino)benzoate
- Product code: SSC-084713
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 | Shanghai | Inquiry |
1831094-06-4 / methyl 2-[(2-oxo-1-phenyl-6-propan-2-yl-4-pyridinyl)amino]benzoate
Basic Information
CAS
1831094-06-4
Multi CAS
No
Molecular Formula
C22H22N2O3
Molecular Weight
362.400000
Exact Mass
362.163043
SMILES
CC(C)C1=CC(=CC(=O)N1C2=CC=CC=C2)NC3=CC=CC=C3C(=O)OC
InChI
InChI=1S/C22H22N2O3/c1-15(2)20-13-16(14-21(25)24(20)17-9-5-4-6-10-17)23-19-12-8-7-11-18(19)22(26)27-3/h4-15,23H,1-3H3
InChIKey
ACHUQFYFZTUVHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
107.19
TPSA
60.33
LogP / Solubility
WLOGP
4.49
MLOGP
3.97
XLogP3
4.7
Consensus LogP
4.39
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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