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CAS 1556069-52-3 2-(3-chlorophenyl)-9,9′-spirobi[fluorene] molecular structure lightbox
CAS RN: 1556069-52-3

2-(3-chlorophenyl)-9,9′-spirobi[fluorene]

  • Product code: SSC-064870
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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 1556069-52-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1556069-52-3 / 2-(3-bromophenyl)-9,9'-spirobi[fluorene]

Standard CAS: 1556069-52-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1556069-52-3
Multi CAS
No
Molecular Formula
C31H19Br
Molecular Weight
471.400000
Exact Mass
470.067010
SMILES
C1=CC=C2C(=C1)C3=C(C24C5=CC=CC=C5C6=CC=CC=C46)C=C(C=C3)C7=CC(=CC=C7)Br
InChI
InChI=1S/C31H19Br/c32-22-9-7-8-20(18-22)21-16-17-26-25-12-3-6-15-29(25)31(30(26)19-21)27-13-4-1-10-23(27)24-11-2-5-14-28(24)31/h1-19H
InChIKey
VMBNVQGQGSNLQD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
30
Fraction Csp3
0.03
Rotatable bonds
1
Molar refractivity
135.88
TPSA
0.0000

LogP / Solubility

WLOGP
8.46
MLOGP
7.48
XLogP3
8.7
Consensus LogP
8.21
Log S (ESOL)
-8.72
Class (ESOL)
Insoluble
Log S (Ali)
-9.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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