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CAS 1472-85-1 DIETHYL OCTYLMALONATE molecular structure lightbox
CAS RN: 1472-85-1

DIETHYL OCTYLMALONATE

  • Product code: SSC-057982
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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 1472-85-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1472-85-1 / diethyl 2-octylpropanedioate

Standard CAS: 1472-85-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1472-85-1
Multi CAS
No
Molecular Formula
C15H28O4
Molecular Weight
272.380000
Exact Mass
272.198759
SMILES
CCCCCCCCC(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C15H28O4/c1-4-7-8-9-10-11-12-13(14(16)18-5-2)15(17)19-6-3/h13H,4-12H2,1-3H3
InChIKey
YZYBVYGISZANLI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.87
Rotatable bonds
11
H-bond acceptors
4
Molar refractivity
74.75
TPSA
52.6

LogP / Solubility

WLOGP
3.48
MLOGP
3.07
XLogP3
5
Consensus LogP
3.85
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91

Drug-likeness / Medicinal Chemistry

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

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