CAS RN: 250641-16-8
6-(benzyloxy)quinoline-2,4-dicarboxylic 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.20251004 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS250641-16-8
- Purity/Analytical Methods: >99.0%
250641-16-8 / 6-phenylmethoxyquinoline-2,4-dicarboxylic acid
Basic Information
CAS
250641-16-8
Multi CAS
No
Molecular Formula
C18H13NO5
Molecular Weight
323.300000
Exact Mass
323.079373
SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)N=C(C=C3C(=O)O)C(=O)O
InChI
InChI=1S/C18H13NO5/c20-17(21)14-9-16(18(22)23)19-15-7-6-12(8-13(14)15)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21)(H,22,23)
InChIKey
TVYZHPKNCIDPQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
86.44
TPSA
96.72
LogP / Solubility
WLOGP
3.21
MLOGP
2.84
XLogP3
3
Consensus LogP
3.02
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41
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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