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CAS 17826-12-9 ETHYL 2-(6-BROMO-1H-INDOL-3-YL)-2-OXOACETATE molecular structure lightbox
CAS RN: 17826-12-9

ETHYL 2-(6-BROMO-1H-INDOL-3-YL)-2-OXOACETATE

  • Product code: SSC-078711
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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 17826-12-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

17826-12-9 / ethyl 2-(6-bromo-1H-indol-3-yl)-2-oxoacetate

Standard CAS: 17826-12-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17826-12-9
Multi CAS
No
Molecular Formula
C12H10BrNO3
Molecular Weight
296.120000
Exact Mass
294.984410
SMILES
CCOC(=O)C(=O)C1=CNC2=C1C=CC(=C2)Br
InChI
InChI=1S/C12H10BrNO3/c1-2-17-12(16)11(15)9-6-14-10-5-7(13)3-4-8(9)10/h3-6,14H,2H2,1H3
InChIKey
UCCHVILYHMZDAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.96
TPSA
59.16

LogP / Solubility

WLOGP
2.68
MLOGP
2.37
XLogP3
2.8
Consensus LogP
2.62
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
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)
-2.63

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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