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CAS 68628-60-4 Dodecene-1 LAS molecular structure lightbox
CAS RN: 68628-60-4

Dodecene-1 LAS

  • Product code: SSC-178342
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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 68628-60-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

68628-60-4 / sodium 4-dodecan-6-ylbenzenesulfonate

Standard CAS: 68628-60-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68628-60-4
Multi CAS
Yes
Molecular Formula
C18H29NAO3S
Molecular Weight
348.500000
Exact Mass
348.173510
InChI
InChI=1S/C18H30O3S.Na/c1-3-5-7-9-11-16(10-8-6-4-2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKey
BTOWBMRQUJCRTH-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
11
H-bond acceptors
3
Molar refractivity
90.05
TPSA
57.2

LogP / Solubility

WLOGP
2.23
MLOGP
1.98
XLogP3
2.23
Consensus LogP
2.15
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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