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CAS 1159978-73-0 3-Bromo-7-fluoro-4H-chromen-4-one molecular structure lightbox
CAS RN: 1159978-73-0

3-Bromo-7-fluoro-4H-chromen-4-one

  • Product code: SSC-016001
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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 1159978-73-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1159978-73-0 / 3-bromo-7-fluorochromen-4-one

3-Bromo-7-fluorochromone | DTXSID90746460 | 3-Bromo-7-fluoro-4H-1-benzopyran-4-one

Standard CAS: 1159978-73-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1159978-73-0
Multi CAS
No
Molecular Formula
C9H4BrFO2
Molecular Weight
243.030000
Exact Mass
241.937870
SMILES
C1=CC2=C(C=C1F)OC=C(C2=O)Br
InChI
InChI=1S/C9H4BrFO2/c10-7-4-13-8-3-5(11)1-2-6(8)9(7)12/h1-4H
InChIKey
ZIHXBLKZUOFSMR-UHFFFAOYSA-N
Synonyms
3-Bromo-7-fluorochromone DTXSID90746460 3-Bromo-7-fluoro-4H-1-benzopyran-4-one RefChem:499124 DTXCID70697204

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
Molar refractivity
50.14
TPSA
30.21

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
2.5
Consensus LogP
2.52
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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