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CAS 2726-73-0 1,12-OCTADECANEDIOL molecular structure lightbox
CAS RN: 2726-73-0

1,12-OCTADECANEDIOL

  • Product code: SSC-126229
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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: 5g
  • 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 2726-73-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

2726-73-0 / octadecane-1,2-diol

Standard CAS: 2726-73-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2726-73-0
Multi CAS
No
Molecular Formula
C18H38O2
Molecular Weight
286.500000
Exact Mass
286.287180
SMILES
CCCCCCCCCCCCCCCCC(CO)O
InChI
InChI=1S/C18H38O2/c1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19/h18-20H,2-17H2,1H3
InChIKey
KHLCTMQBMINUNT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
1
Rotatable bonds
16
H-bond acceptors
2
H-bond donors
2
Molar refractivity
88.02
TPSA
40.46

LogP / Solubility

WLOGP
5.21
MLOGP
4.6
XLogP3
7.2
Consensus LogP
5.67
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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