CAS RN: 1973401-99-8
5-(Benzyloxy)-1-(2,2-dimethoxyethyl)-6-(methoxycarbonyl)-4-oxo-1,4-dihydropyridine-3-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251221 | 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB899620
1973401-99-8 / 1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid
Basic Information
CAS
1973401-99-8
Multi CAS
No
Molecular Formula
C19H21NO8
Molecular Weight
391.400000
Exact Mass
391.126717
SMILES
COC(CN1C=C(C(=O)C(=C1C(=O)OC)OCC2=CC=CC=C2)C(=O)O)OC
InChI
InChI=1S/C19H21NO8/c1-25-14(26-2)10-20-9-13(18(22)23)16(21)17(15(20)19(24)27-3)28-11-12-7-5-4-6-8-12/h4-9,14H,10-11H2,1-3H3,(H,22,23)
InChIKey
HDJZLVRNTJZNRI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
1
Molar refractivity
97.58
TPSA
113.29
LogP / Solubility
WLOGP
1.53
MLOGP
1.37
XLogP3
2.2
Consensus LogP
1.7
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
