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CAS 2089253-22-3 Octanoic acid, 8-bromo-, 1-octylnonyl ester molecular structure lightbox
CAS RN: 2089253-22-3

Octanoic acid, 8-bromo-, 1-octylnonyl ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250605 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-098206
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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 2089253-22-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

2089253-22-3 / heptadecan-9-yl 8-bromooctanoate

Standard CAS: 2089253-22-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2089253-22-3
Multi CAS
No
Molecular Formula
C25H49BrO2
Molecular Weight
461.600000
Exact Mass
460.291590
SMILES
CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCBr
InChI
InChI=1S/C25H49BrO2/c1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)28-25(27)22-18-14-11-15-19-23-26/h24H,3-23H2,1-2H3
InChIKey
KHEPAYMMEKWSAW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.96
Rotatable bonds
22
H-bond acceptors
2
Molar refractivity
127.36
TPSA
26.3

LogP / Solubility

WLOGP
9.13
MLOGP
8.07
XLogP3
10.9
Consensus LogP
9.37
Log S (ESOL)
-7
Class (ESOL)
Insoluble
Log S (Ali)
-9.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.88
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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