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CAS 111841-05-5 2-BROMO-1-(5-CHLORO-2-METHOXY-PHENYL)-ETHANONE molecular structure lightbox
CAS RN: 111841-05-5

2-BROMO-1-(5-CHLORO-2-METHOXY-PHENYL)-ETHANONE

  • Product code: SSC-012335
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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: 0.25g
  • 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 111841-05-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

111841-05-5 / 2-bromo-1-(5-chloro-2-methoxyphenyl)ethanone

2-bromo-1-(5-chloro-2-methoxyphenyl)ethanone | 2-Bromo-1-(5-chloro-2-methoxy-phenyl)-ethanone | MFCD01793848

Standard CAS: 111841-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111841-05-5
Multi CAS
No
Molecular Formula
C9H8BrClO2
Molecular Weight
263.510000
Exact Mass
261.939620
SMILES
COC1=C(C=C(C=C1)Cl)C(=O)CBr
InChI
InChI=1S/C9H8BrClO2/c1-13-9-3-2-6(11)4-7(9)8(12)5-10/h2-4H,5H2,1H3
InChIKey
LKMDYDGPEROASV-UHFFFAOYSA-N
Synonyms
2-bromo-1-(5-chloro-2-methoxyphenyl)ethanone 2-Bromo-1-(5-chloro-2-methoxy-phenyl)-ethanone MFCD01793848 2-bromo-1-(5-chloro-2-methoxyphenyl)ethan-1-one SCHEMBL2308262

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
56.13
TPSA
26.3

LogP / Solubility

WLOGP
2.93
MLOGP
2.58
XLogP3
3
Consensus LogP
2.84
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

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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