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 | Beijing | Inquiry |
884494-61-5 / 4,5-difluoro-1H-indole-2-carboxylic acid
Basic Information
CAS
884494-61-5
Multi CAS
No
Molecular Formula
C9F2H5NO2
Molecular Weight
197.140000
Exact Mass
197.028835
InChI
InChI=1S/C9H5F2NO2/c10-5-1-2-6-4(8(5)11)3-7(12-6)9(13)14/h1-3,12H,(H,13,14)
InChIKey
VPFXCRBXBVXTFK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
45.17
TPSA
53.09
LogP / Solubility
WLOGP
2.14
MLOGP
1.89
XLogP3
2.1
Consensus LogP
2.04
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
INDOLE-2,5-DICARBOXYLIC ACID 2-ETHYL ESTER 5-METHYL ESTER
- CAS RN: 884494-66-0
- Product Code: SSC-199082
-
4-AMINOINDOLE-6-CARBOXYLIC ACID
- CAS RN: 884494-67-1
- Product Code: starshine_CAS884494-67-1
- Purity/Analytical method: >99.0%
-
-
-
-
