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CAS 497225-66-8 5-BroMo-2-butyl-benzofuran molecular structure lightbox
CAS RN: 497225-66-8

5-BroMo-2-butyl-benzofuran

  • Product code: SSC-156014
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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 497225-66-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

497225-66-8 / 5-bromo-2-butyl-1-benzofuran

Standard CAS: 497225-66-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
497225-66-8
Multi CAS
No
Molecular Formula
C12H13BRO
Molecular Weight
253.130000
Exact Mass
252.014980
InChI
InChI=1S/C12H13BrO/c1-2-3-4-11-8-9-7-10(13)5-6-12(9)14-11/h5-8H,2-4H2,1H3
InChIKey
IMOHWINZXBFBEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
62.53
TPSA
13.14

LogP / Solubility

WLOGP
4.54
MLOGP
4
XLogP3
4.7
Consensus LogP
4.41
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.04

Drug-likeness / Medicinal Chemistry

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

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