CAS RN: 425640-16-0
1H-INDOLE-3-ACETIC ACID, 4-BROMO-A-OXO-, METHYL ESTER
- Product code: SSC-150892
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 | Shenzhen | Inquiry |
425640-16-0 / methyl 2-(4-bromo-1H-indol-3-yl)-2-oxoacetate
Basic Information
CAS
425640-16-0
Multi CAS
No
Molecular Formula
BC11H8O3Rn
Molecular Weight
282.090000
Exact Mass
280.968760
InChI
InChI=1S/C11H8BrNO3/c1-16-11(15)10(14)6-5-13-8-4-2-3-7(12)9(6)8/h2-5,13H,1H3
InChIKey
UEROVFARAMCZGZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.35
TPSA
59.16
LogP / Solubility
WLOGP
2.29
MLOGP
2.02
XLogP3
2.5
Consensus LogP
2.27
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.82
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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