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CAS 304876-31-1 5-bromo-2′,3′,5′,6′-tetrahydrospiro[indoline-3,4′-pyran]-2-one molecular structure lightbox
CAS RN: 304876-31-1

5-bromo-2′,3′,5′,6′-tetrahydrospiro[indoline-3,4′-pyran]-2-one

  • Product code: SSC-135025
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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 304876-31-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

304876-31-1 / 5-bromospiro[1H-indole-3,4'-oxane]-2-one

Standard CAS: 304876-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
304876-31-1
Multi CAS
No
Molecular Formula
BC12H12O2Rn
Molecular Weight
282.130000
Exact Mass
281.005140
InChI
InChI=1S/C12H12BrNO2/c13-8-1-2-10-9(7-8)12(11(15)14-10)3-5-16-6-4-12/h1-2,7H,3-6H2,(H,14,15)
InChIKey
GEYZZDOKMLGPLQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.5
TPSA
38.33

LogP / Solubility

WLOGP
2.45
MLOGP
2.17
XLogP3
1.7
Consensus LogP
2.11
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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