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CAS 102126-70-5 3,5-dibromo-1(3H)-Isobenzofuranone molecular structure lightbox
CAS RN: 102126-70-5

3,5-dibromo-1(3H)-Isobenzofuranone

  • Product code: SSC-003395
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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 102126-70-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

102126-70-5 / 3,5-dibromo-3H-2-benzofuran-1-one

3,5-Dibromo-3H-isobenzofuran-1-one | 3,5-dibromoisobenzofuran-1(3H)-one | 3,5-DIBROMO-3H-2-BENZOFURAN-1-ONE

Standard CAS: 102126-70-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102126-70-5
Multi CAS
No
Molecular Formula
C8H4Br2O2
Molecular Weight
291.920000
Exact Mass
291.855760
SMILES
C1=CC2=C(C=C1Br)C(OC2=O)Br
InChI
InChI=1S/C8H4Br2O2/c9-4-1-2-5-6(3-4)7(10)12-8(5)11/h1-3,7H
InChIKey
AVHYDEJTOWNHJV-UHFFFAOYSA-N
Synonyms
3,5-Dibromo-3H-isobenzofuran-1-one 3,5-dibromoisobenzofuran-1(3H)-one 3,5-DIBROMO-3H-2-BENZOFURAN-1-ONE 3,5-dibromo-1,3-dihydro-2-benzofuran-1-one 1(3H)-Isobenzofuranone, 3,5-dibromo-

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
51.23
TPSA
26.3

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
2.9
Consensus LogP
2.86
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.06
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)
-2.36

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
2

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