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CAS 1260803-28-8 5-BroMo-isochroMan-4-one molecular structure lightbox
CAS RN: 1260803-28-8

5-BroMo-isochroMan-4-one

  • Product code: SSC-032129
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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 1260803-28-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1260803-28-8 / 5-bromo-1H-isochromen-4-one

Standard CAS: 1260803-28-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260803-28-8
Multi CAS
No
Molecular Formula
C9H7BrO2
Molecular Weight
227.050000
Exact Mass
225.962940
SMILES
C1C2=C(C(=O)CO1)C(=CC=C2)Br
InChI
InChI=1S/C9H7BrO2/c10-7-3-1-2-6-4-12-5-8(11)9(6)7/h1-3H,4-5H2
InChIKey
YRUCZWJRYDGDHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
48.13
TPSA
26.3

LogP / Solubility

WLOGP
2.16
MLOGP
1.91
XLogP3
1.8
Consensus LogP
1.96
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-2.57

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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