Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1226776-94-8 / 2-(5,7-difluoroquinolin-6-yl)propanoic acid
Basic Information
CAS
1226776-94-8
Multi CAS
No
Molecular Formula
C12H9F2NO2
Molecular Weight
237.200000
Exact Mass
237.060135
SMILES
CC(C1=C(C=C2C(=C1F)C=CC=N2)F)C(=O)O
InChI
InChI=1S/C12H9F2NO2/c1-6(12(16)17)10-8(13)5-9-7(11(10)14)3-2-4-15-9/h2-6H,1H3,(H,16,17)
InChIKey
KGLPTUKGKASCTM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.71
TPSA
50.19
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
2.4
Consensus LogP
2.49
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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