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CAS 1427431-26-2 2-BROMO-1-(4-BROMO-3-METHOXYPHENYL)ETHANONE molecular structure lightbox
CAS RN: 1427431-26-2

2-BROMO-1-(4-BROMO-3-METHOXYPHENYL)ETHANONE

  • Product code: SSC-053856
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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: ＞97%
  • 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 1427431-26-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1427431-26-2 / 2-bromo-1-(4-bromo-3-methoxyphenyl)ethanone

Standard CAS: 1427431-26-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1427431-26-2
Multi CAS
No
Molecular Formula
C9H8Br2O2
Molecular Weight
307.970000
Exact Mass
307.887060
SMILES
COC1=C(C=CC(=C1)C(=O)CBr)Br
InChI
InChI=1S/C9H8Br2O2/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4H,5H2,1H3
InChIKey
QXBJKGKRUIGIKM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
58.82
TPSA
26.3

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
3.1
Consensus LogP
2.94
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
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)
-2.44

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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