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CAS 404857-69-8 11-Mercaptoundecyl 2-Bromo-2-methylpropanoate molecular structure lightbox
CAS RN: 404857-69-8

11-Mercaptoundecyl 2-Bromo-2-methylpropanoate

  • Product code: SSC-148667
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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 404857-69-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

404857-69-8 / 11-sulfanylundecyl 2-bromo-2-methylpropanoate

Standard CAS: 404857-69-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
404857-69-8
Multi CAS
Yes
Molecular Formula
C15H29BRO2S
Molecular Weight
353.400000
Exact Mass
352.107160
InChI
InChI=1S/C15H29BrO2S/c1-15(2,16)14(17)18-12-10-8-6-4-3-5-7-9-11-13-19/h19H,3-13H2,1-2H3
InChIKey
JVQTWZGZUCJHRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.93
Rotatable bonds
12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
89.37
TPSA
26.3

LogP / Solubility

WLOGP
5.14
MLOGP
4.54
XLogP3
5.9
Consensus LogP
5.19
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.67
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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