CAS RN: 32004-66-3
(5-Fluoro-2-methyl-1H-inden-3-yl)acetic acid
- Product code: SSC-137474
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
32004-66-3 / 2-(6-fluoro-2-methyl-3H-inden-1-yl)acetic acid
Basic Information
CAS
32004-66-3
Multi CAS
Yes
Molecular Formula
C12FH11O2
Molecular Weight
206.210000
Exact Mass
206.074308
InChI
InChI=1S/C12H11FO2/c1-7-4-8-2-3-9(13)5-11(8)10(7)6-12(14)15/h2-3,5H,4,6H2,1H3,(H,14,15)
InChIKey
QDDPPRDVFIJASZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.95
TPSA
37.3
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
1.7
Consensus LogP
2.22
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
