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CAS 2097800-22-9 Ethyl 4-Bromoindole-3-acetate molecular structure lightbox
CAS RN: 2097800-22-9

Ethyl 4-Bromoindole-3-acetate

  • Product code: SSC-099573
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2097800-22-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2097800-22-9 / ethyl 2-(4-bromo-1H-indol-3-yl)acetate

Standard CAS: 2097800-22-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2097800-22-9
Multi CAS
No
Molecular Formula
C12H12BrNO2
Molecular Weight
282.130000
Exact Mass
281.005140
SMILES
CCOC(=O)CC1=CNC2=C1C(=CC=C2)Br
InChI
InChI=1S/C12H12BrNO2/c1-2-16-11(15)6-8-7-14-10-5-3-4-9(13)12(8)10/h3-5,7,14H,2,6H2,1H3
InChIKey
HPFZPISCIQAGNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.34
TPSA
42.09

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
2.9
Consensus LogP
2.87
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
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)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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