CAS RN: 1501871-90-4
2,2-Difluoro-2-(quinolin-8-yl)acetic 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.20260529 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LIND905516
1501871-90-4 / 2,2-difluoro-2-quinolin-8-ylacetic acid
Basic Information
CAS
1501871-90-4
Multi CAS
No
Molecular Formula
C11H7F2NO2
Molecular Weight
223.170000
Exact Mass
223.044485
SMILES
C1=CC2=C(C(=C1)C(C(=O)O)(F)F)N=CC=C2
InChI
InChI=1S/C11H7F2NO2/c12-11(13,10(15)16)8-5-1-3-7-4-2-6-14-9(7)8/h1-6H,(H,15,16)
InChIKey
AEUQSOMHEJHJIT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.27
TPSA
50.19
LogP / Solubility
WLOGP
2.41
MLOGP
2.12
XLogP3
1.8
Consensus LogP
2.11
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
