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CAS 2049-67-4 DIETHYL GLUTACONATE molecular structure lightbox
CAS RN: 2049-67-4

DIETHYL GLUTACONATE

  • Product code: SSC-096399
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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: ≥97%
  • 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 2049-67-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

2049-67-4 / diethyl (E)-pent-2-enedioate

Standard CAS: 2049-67-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2049-67-4
Multi CAS
No
Molecular Formula
C9H14O4
Molecular Weight
186.200000
Exact Mass
186.089209
SMILES
CCOC(=O)C/C=C/C(=O)OCC
InChI
InChI=1S/C9H14O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+
InChIKey
JHCKGVJZNIWNJK-AATRIKPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
47.02
TPSA
52.6

LogP / Solubility

WLOGP
1.06
MLOGP
0.93
XLogP3
1.1
Consensus LogP
1.03
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately 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)
-3.1

Drug-likeness / Medicinal Chemistry

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

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