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CAS 1788054-77-2 5’‐bromo‐1’‐ethenyl‐1′,2’‐ dihydrospiro[cyclopropane‐1,3’‐indole]‐2’‐one molecular structure lightbox
CAS RN: 1788054-77-2

5’‐bromo‐1’‐ethenyl‐1′,2’‐ dihydrospiro[cyclopropane‐1,3’‐indole]‐2’‐one

  • Product code: SSC-079618
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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 1788054-77-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1788054-77-2 / 5'-bromo-1'-ethenylspiro[cyclopropane-1,3'-indole]-2'-one

Standard CAS: 1788054-77-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1788054-77-2
Multi CAS
No
Molecular Formula
C12H10BrNO
Molecular Weight
264.120000
Exact Mass
262.994580
SMILES
C=CN1C2=C(C=C(C=C2)Br)C3(C1=O)CC3
InChI
InChI=1S/C12H10BrNO/c1-2-14-10-4-3-8(13)7-9(10)12(5-6-12)11(14)15/h2-4,7H,1,5-6H2
InChIKey
JFBPCZPOWVPCOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
62.74
TPSA
20.31

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
2.5
Consensus LogP
2.7
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-2.22

Drug-likeness / Medicinal Chemistry

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

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