CAS RN: 72016-68-3
ETHYL 2-(5-BROMO-2-METHYL-1H-INDOL-3-YL)ACETATE
- Product code: SSC-181554
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 | Shanghai | Inquiry |
72016-68-3 / ethyl 2-(5-bromo-2-methyl-1H-indol-3-yl)acetate
Basic Information
CAS
72016-68-3
Multi CAS
No
Molecular Formula
BC13H14O2Rn
Molecular Weight
296.160000
Exact Mass
295.020790
InChI
InChI=1S/C13H14BrNO2/c1-3-17-13(16)7-10-8(2)15-12-5-4-9(14)6-11(10)12/h4-6,15H,3,7H2,1-2H3
InChIKey
GNAIWTYKMSIQQR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.07
TPSA
42.09
LogP / Solubility
WLOGP
3.34
MLOGP
2.95
XLogP3
3.3
Consensus LogP
3.2
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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