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CAS 1269291-06-6 6-bromo-4-nitroisoindolin-1-one molecular structure lightbox
CAS RN: 1269291-06-6

6-bromo-4-nitroisoindolin-1-one

  • Product code: SSC-034243
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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 1269291-06-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1269291-06-6 / 6-bromo-4-nitro-2,3-dihydroisoindol-1-one

Standard CAS: 1269291-06-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1269291-06-6
Multi CAS
No
Molecular Formula
C8H5BrN2O3
Molecular Weight
257.040000
Exact Mass
255.948350
SMILES
C1C2=C(C=C(C=C2[N+](=O)[O-])Br)C(=O)N1
InChI
InChI=1S/C8H5BrN2O3/c9-4-1-5-6(3-10-8(5)12)7(2-4)11(13)14/h1-2H,3H2,(H,10,12)
InChIKey
GQDKZESSUKFRPO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.97
TPSA
72.24

LogP / Solubility

WLOGP
1.6
MLOGP
1.42
XLogP3
1.3
Consensus LogP
1.44
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15

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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