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CAS 113258-84-7 Ethanone, 2-broMo-1-(2-iodophenyl)- molecular structure lightbox
CAS RN: 113258-84-7

Ethanone, 2-broMo-1-(2-iodophenyl)-

  • Product code: SSC-013408
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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 113258-84-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

113258-84-7 / 2-bromo-1-(2-iodophenyl)ethanone

2-bromo-1-(2-iodophenyl)ethanone | 2-Iodophenacyl bromide | Ethanone, 2-bromo-1-(2-iodophenyl)-

Standard CAS: 113258-84-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113258-84-7
Multi CAS
No
Molecular Formula
C8H6BrIO
Molecular Weight
324.940000
Exact Mass
323.864670
SMILES
C1=CC=C(C(=C1)C(=O)CBr)I
InChI
InChI=1S/C8H6BrIO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2
InChIKey
TXUHKKKUXDGIET-UHFFFAOYSA-N
Synonyms
2-bromo-1-(2-iodophenyl)ethanone 2-Iodophenacyl bromide Ethanone, 2-bromo-1-(2-iodophenyl)- MFCD13194409 SCHEMBL4053544

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
57.28
TPSA
17.07

LogP / Solubility

WLOGP
2.87
MLOGP
2.54
XLogP3
3
Consensus LogP
2.8
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

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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