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CAS 5398-08-3 Diethyl isoamylmalonate molecular structure lightbox
CAS RN: 5398-08-3

Diethyl isoamylmalonate

  • Product code: SSC-161419
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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 5398-08-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

5398-08-3 / diethyl 2-(3-methylbutyl)propanedioate

Standard CAS: 5398-08-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5398-08-3
Multi CAS
No
Molecular Formula
C12H22O4
Molecular Weight
230.300000
Exact Mass
230.151809
InChI
InChI=1S/C12H22O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3
InChIKey
MPJCIHOJXMCSIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
60.83
TPSA
52.6

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
3.1
Consensus LogP
2.39
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly 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)
-2.59

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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