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CAS 2136-72-3 2-(OCTADECYLOXY)ETHANOL molecular structure lightbox
CAS RN: 2136-72-3

2-(OCTADECYLOXY)ETHANOL

  • Product code: SSC-102001
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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 2136-72-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2136-72-3 / 2-octadecoxyethanol

Standard CAS: 2136-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2136-72-3
Multi CAS
No
Molecular Formula
C20H42O2
Molecular Weight
314.500000
Exact Mass
314.318481
SMILES
CCCCCCCCCCCCCCCCCCOCCO
InChI
InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h21H,2-20H2,1H3
InChIKey
ICIDSZQHPUZUHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
1
Rotatable bonds
19
H-bond acceptors
2
H-bond donors
1
Molar refractivity
97.45
TPSA
29.46

LogP / Solubility

WLOGP
6.26
MLOGP
5.52
XLogP3
8.4
Consensus LogP
6.73
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.18
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
No
Log Kp (skin permeation)
-0.2

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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