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CAS 881608-39-5 ethyl 2-(5-broMo-2-oxoindolin-1-yl)acetate molecular structure lightbox
CAS RN: 881608-39-5

ethyl 2-(5-broMo-2-oxoindolin-1-yl)acetate

  • Product code: SSC-198647
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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: 5g
  • 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 881608-39-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

881608-39-5 / ethyl 2-(5-bromo-2-oxo-3H-indol-1-yl)acetate

Standard CAS: 881608-39-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
881608-39-5
Multi CAS
No
Molecular Formula
BC12H12O3Rn
Molecular Weight
298.130000
Exact Mass
297.000060
InChI
InChI=1S/C12H12BrNO3/c1-2-17-12(16)7-14-10-4-3-9(13)5-8(10)6-11(14)15/h3-5H,2,6-7H2,1H3
InChIKey
GSXLHNGJLQWKQY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
66.83
TPSA
46.61

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

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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