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CAS 1404431-47-5 7-BROMO-3,7B-DIHYDRO-1H-CYCLOPROPA[C]QUINOLIN-2(1AH)-ONE molecular structure lightbox
CAS RN: 1404431-47-5

7-BROMO-3,7B-DIHYDRO-1H-CYCLOPROPA[C]QUINOLIN-2(1AH)-ONE

  • Product code: SSC-051069
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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: 0.25g
  • 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 1404431-47-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1404431-47-5 / 7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one

Standard CAS: 1404431-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1404431-47-5
Multi CAS
No
Molecular Formula
C10H8BrNO
Molecular Weight
238.080000
Exact Mass
236.978930
SMILES
C1C2C1C(=O)NC3=C2C(=CC=C3)Br
InChI
InChI=1S/C10H8BrNO/c11-7-2-1-3-8-9(7)5-4-6(5)10(13)12-8/h1-3,5-6H,4H2,(H,12,13)
InChIKey
ICSDOBPACXLXLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.62
TPSA
29.1

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
1.7
Consensus LogP
2.14
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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