CAS RN: 1891085-32-7
7-(4-carboxyphenyl)quinoline-3-carboxylic acid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250613 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1891085-32-7
- Purity/Analytical Methods: >99.0%
1891085-32-7 / 7-(4-carboxyphenyl)quinoline-3-carboxylic acid
Basic Information
CAS
1891085-32-7
Multi CAS
No
Molecular Formula
C17H11NO4
Molecular Weight
293.270000
Exact Mass
293.068808
SMILES
C1=CC(=CC=C1C2=CC3=NC=C(C=C3C=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C17H11NO4/c19-16(20)11-3-1-10(2-4-11)12-5-6-13-7-14(17(21)22)9-18-15(13)8-12/h1-9H,(H,19,20)(H,21,22)
InChIKey
MLIKADMORVDSFB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.1
TPSA
87.49
LogP / Solubility
WLOGP
3.3
MLOGP
2.91
XLogP3
2.9
Consensus LogP
3.04
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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)
-2.17
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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