CAS RN: 1491150-55-0
5-(ethoxycarbonyl)-6-chloropyridine-3-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251018 | 50mg / 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1491150-55-0
- Purity/Analytical Methods: >99.0%
1491150-55-0 / 6-chloro-5-ethoxycarbonylpyridine-3-carboxylic acid
Basic Information
CAS
1491150-55-0
Multi CAS
No
Molecular Formula
C9H8ClNO4
Molecular Weight
229.620000
Exact Mass
229.014185
SMILES
CCOC(=O)C1=C(N=CC(=C1)C(=O)O)Cl
InChI
InChI=1S/C9H8ClNO4/c1-2-15-9(14)6-3-5(8(12)13)4-11-7(6)10/h3-4H,2H2,1H3,(H,12,13)
InChIKey
DLYYZSOHTWTXRX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.16
TPSA
76.49
LogP / Solubility
WLOGP
1.61
MLOGP
1.42
XLogP3
1.6
Consensus LogP
1.54
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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