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CAS 754235-62-6 (5-BROMO-2,3-DIOXO-2,3-DIHYDRO-INDOL-1-YL)-ACETIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 754235-62-6

(5-BROMO-2,3-DIOXO-2,3-DIHYDRO-INDOL-1-YL)-ACETIC ACID ETHYL ESTER

  • Product code: SSC-184894
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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 754235-62-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

754235-62-6 / ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)acetate

Standard CAS: 754235-62-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
754235-62-6
Multi CAS
No
Molecular Formula
BC12H10O4Rn
Molecular Weight
312.120000
Exact Mass
310.979320
InChI
InChI=1S/C12H10BrNO4/c1-2-18-10(15)6-14-9-4-3-7(13)5-8(9)11(16)12(14)17/h3-5H,2,6H2,1H3
InChIKey
IYZPLJFDCGFCGV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
67.46
TPSA
63.68

LogP / Solubility

WLOGP
1.54
MLOGP
1.37
XLogP3
1.9
Consensus LogP
1.6
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-3.53

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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