CAS RN: 169674-34-4
5,6-DIFLUORO-2-INDOLE CARBOXYLIC ACID ETHER ESTER
- Product code: SSC-074262
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
169674-34-4 / ethyl 5,6-difluoro-1H-indole-2-carboxylate
Basic Information
CAS
169674-34-4
Multi CAS
No
Molecular Formula
C11H9F2NO2
Molecular Weight
225.190000
Exact Mass
225.060135
SMILES
CCOC(=O)C1=CC2=CC(=C(C=C2N1)F)F
InChI
InChI=1S/C11H9F2NO2/c1-2-16-11(15)10-4-6-3-7(12)8(13)5-9(6)14-10/h3-5,14H,2H2,1H3
InChIKey
OVSOYWROLOCQIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.17
TPSA
42.09
LogP / Solubility
WLOGP
2.62
MLOGP
2.31
XLogP3
3.4
Consensus LogP
2.78
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.23
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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- Product Code: starshine_CAS169677-65-0
- Purity/Analytical method: >99.0%
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