CAS RN: 2063-37-8
6-Fluoro-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251020 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS2063-37-8
- Purity/Analytical Methods: >99.0%
2063-37-8 / 6-fluoro-4-oxo-1H-cinnoline-3-carboxylic acid
Basic Information
CAS
2063-37-8
Multi CAS
No
Molecular Formula
C9H5FN2O3
Molecular Weight
208.150000
Exact Mass
208.028420
SMILES
C1=CC2=C(C=C1F)C(=O)C(=NN2)C(=O)O
InChI
InChI=1S/C9H5FN2O3/c10-4-1-2-6-5(3-4)8(13)7(9(14)15)12-11-6/h1-3H,(H,11,13)(H,14,15)
InChIKey
WGHGCTAGCWPEKM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
49.28
TPSA
83.05
LogP / Solubility
WLOGP
0.76
MLOGP
0.67
XLogP3
1.9
Consensus LogP
1.11
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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