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CAS 113423-51-1 3,3-Dibromo-1H-pyrrolo[2,3-b]pyridin-2(3H)-one molecular structure lightbox
CAS RN: 113423-51-1

3,3-Dibromo-1H-pyrrolo[2,3-b]pyridin-2(3H)-one

  • Product code: SSC-013547
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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: ＞97%
  • 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 113423-51-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

113423-51-1 / 3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one

3,3-Dibromo-1H-pyrrolo[2,3-b]pyridin-2(3H)-one | 3,3-DIBROMO-1H-PYRROLO[2,3-B]PYRIDIN-2-ONE | 2H-Pyrrolo[2,3-b]pyridin-2-one, 3,3-dibromo-1,3-dihydro-

Standard CAS: 113423-51-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113423-51-1
Multi CAS
No
Molecular Formula
C7H4Br2N2O
Molecular Weight
291.930000
Exact Mass
291.866990
SMILES
C1=CC2=C(NC(=O)C2(Br)Br)N=C1
InChI
InChI=1S/C7H4Br2N2O/c8-7(9)4-2-1-3-10-5(4)11-6(7)12/h1-3H,(H,10,11,12)
InChIKey
JHDQERQROBFSSO-UHFFFAOYSA-N
Synonyms
3,3-Dibromo-1H-pyrrolo[2,3-b]pyridin-2(3H)-one 3,3-DIBROMO-1H-PYRROLO[2,3-B]PYRIDIN-2-ONE 2H-Pyrrolo[2,3-b]pyridin-2-one, 3,3-dibromo-1,3-dihydro- MFCD09028452 3,3-Dibromo-7-azaoxindole

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.4
TPSA
41.99

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
1.6
Consensus LogP
1.78
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly 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)
-3.1

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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