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CAS 5398-10-7 DIETHYL HEXYLMALONATE molecular structure lightbox
CAS RN: 5398-10-7

DIETHYL HEXYLMALONATE

  • Product code: SSC-161420
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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 5398-10-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

5398-10-7 / diethyl 2-hexylpropanedioate

Standard CAS: 5398-10-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5398-10-7
Multi CAS
No
Molecular Formula
C13H24O4
Molecular Weight
244.330000
Exact Mass
244.167459
InChI
InChI=1S/C13H24O4/c1-4-7-8-9-10-11(12(14)16-5-2)13(15)17-6-3/h11H,4-10H2,1-3H3
InChIKey
HSHMTDVEKPAEGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.85
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
65.52
TPSA
52.6

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
4
Consensus LogP
3.03
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.57
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)
-2.29

Drug-likeness / Medicinal Chemistry

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

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