![CAS 127199-27-3 3-Quinolinecarboxylic acid, 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/127199-27-3.gif)
CAS RN: 127199-27-3
3-Quinolinecarboxylic acid, 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250831 | 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS127199-27-3
- Purity/Analytical Methods: >99.0%
127199-27-3 / 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
Basic Information
CAS
127199-27-3
Multi CAS
No
Molecular Formula
C13H7ClF3NO3
Molecular Weight
317.650000
Exact Mass
317.006655
SMILES
C1[C@H]([C@H]1F)N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)F)F)C(=O)O
InChI
InChI=1S/C13H7ClF3NO3/c14-9-10(17)7(16)1-4-11(9)18(8-2-6(8)15)3-5(12(4)19)13(20)21/h1,3,6,8H,2H2,(H,20,21)/t6-,8+/m0/s1
InChIKey
HYNVUCYYHOBXLB-POYBYMJQSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.64
TPSA
59.3
LogP / Solubility
WLOGP
2.91
MLOGP
2.58
XLogP3
3.4
Consensus LogP
2.96
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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