CAS RN: 1638763-46-8
methyl 5-bromo-4,6-difluoro-1H-indole-3-carboxylate
- Product code: SSC-071356
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 | Shenzhen | Inquiry |
1638763-46-8 / methyl 5-bromo-4,6-difluoro-1H-indole-3-carboxylate
Basic Information
CAS
1638763-46-8
Multi CAS
No
Molecular Formula
C10H6BrF2NO2
Molecular Weight
290.060000
Exact Mass
288.955000
SMILES
COC(=O)C1=CNC2=CC(=C(C(=C21)F)Br)F
InChI
InChI=1S/C10H6BrF2NO2/c1-16-10(15)4-3-14-6-2-5(12)8(11)9(13)7(4)6/h2-3,14H,1H3
InChIKey
MOUSARQORXOTFT-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
57.25
TPSA
42.09
LogP / Solubility
WLOGP
3
MLOGP
2.65
XLogP3
2.8
Consensus LogP
2.82
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly 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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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