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CAS 1199971-55-5 3-bromo-6,7-dihydroindolizin-8(5H)-one molecular structure lightbox
CAS RN: 1199971-55-5

3-bromo-6,7-dihydroindolizin-8(5H)-one

  • Product code: SSC-020765
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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 1199971-55-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1199971-55-5 / 3-bromo-6,7-dihydro-5H-indolizin-8-one

3-Bromo-6,7-dihydroindolizin-8(5H)-one | 8(5H)-Indolizinone, 3-bromo-6,7-dihydro- | SCHEMBL1438283

Standard CAS: 1199971-55-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1199971-55-5
Multi CAS
No
Molecular Formula
C8H8BrNO
Molecular Weight
214.060000
Exact Mass
212.978930
SMILES
C1CC(=O)C2=CC=C(N2C1)Br
InChI
InChI=1S/C8H8BrNO/c9-8-4-3-6-7(11)2-1-5-10(6)8/h3-4H,1-2,5H2
InChIKey
ODHYQNKOIVOQBQ-UHFFFAOYSA-N
Synonyms
3-Bromo-6,7-dihydroindolizin-8(5H)-one 8(5H)-Indolizinone, 3-bromo-6,7-dihydro- SCHEMBL1438283 MFCD22556064 DA-25563

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.38
H-bond acceptors
2
Molar refractivity
45.7
TPSA
22

LogP / Solubility

WLOGP
2.23
MLOGP
1.96
XLogP3
1.8
Consensus LogP
2
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.44

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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