CAS RN: 1812885-41-8
methyl 4,5,6-trifluoro-1H-indole-2-carboxylate
- Product code: SSC-082434
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 |
1812885-41-8 / methyl 4,5,6-trifluoro-1H-indole-2-carboxylate
Basic Information
CAS
1812885-41-8
Multi CAS
No
Molecular Formula
C10H6F3NO2
Molecular Weight
229.150000
Exact Mass
229.035063
SMILES
COC(=O)C1=CC2=C(C(=C(C=C2N1)F)F)F
InChI
InChI=1S/C10H6F3NO2/c1-16-10(15)7-2-4-6(14-7)3-5(11)9(13)8(4)12/h2-3,14H,1H3
InChIKey
NPYFICBERMBIMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.51
TPSA
42.09
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
2.5
Consensus LogP
2.32
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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