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CAS 1616113-98-4 Spiro[9H-fluorene-9,4′-piperidine]-1′-carboxylic acid, 2,7-dibromo-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1616113-98-4

Spiro[9H-fluorene-9,4′-piperidine]-1′-carboxylic acid, 2,7-dibromo-, 1,1-dimethylethyl ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260404 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-069220
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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: 5g
  • 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 1616113-98-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1616113-98-4 / tert-butyl 2,7-dibromospiro[fluorene-9,4'-piperidine]-1'-carboxylate

Standard CAS: 1616113-98-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1616113-98-4
Multi CAS
No
Molecular Formula
C22H23Br2NO2
Molecular Weight
493.200000
Exact Mass
493.007500
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)Br)C4=C2C=C(C=C4)Br
InChI
InChI=1S/C22H23Br2NO2/c1-21(2,3)27-20(26)25-10-8-22(9-11-25)18-12-14(23)4-6-16(18)17-7-5-15(24)13-19(17)22/h4-7,12-13H,8-11H2,1-3H3
InChIKey
MHXUPJUFZFNWKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
115.1
TPSA
29.54

LogP / Solubility

WLOGP
6.51
MLOGP
5.76
XLogP3
6.1
Consensus LogP
6.12
Log S (ESOL)
-7.33
Class (ESOL)
Insoluble
Log S (Ali)
-8.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.27
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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