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CAS 865200-89-1 Hexadecanoic acid, 16-bromo-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 865200-89-1

Hexadecanoic acid, 16-bromo-, 1,1-dimethylethyl ester

  • Product code: SSC-195663
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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 865200-89-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

865200-89-1 / tert-butyl 16-bromohexadecanoate

Standard CAS: 865200-89-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
865200-89-1
Multi CAS
No
Molecular Formula
C20H39BRO2
Molecular Weight
391.400000
Exact Mass
390.213340
InChI
InChI=1S/C20H39BrO2/c1-20(2,3)23-19(22)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21/h4-18H2,1-3H3
InChIKey
MVCZYBUUWMFTCP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.95
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
104.28
TPSA
26.3

LogP / Solubility

WLOGP
7.18
MLOGP
6.35
XLogP3
8.3
Consensus LogP
7.28
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.97
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)
-0.01

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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