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CAS 40420-22-2 Diethyl 3-Oxopimelate molecular structure lightbox
CAS RN: 40420-22-2

Diethyl 3-Oxopimelate

  • Product code: SSC-148587
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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: ＞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 40420-22-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

40420-22-2 / diethyl 3-oxoheptanedioate

Standard CAS: 40420-22-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
40420-22-2
Multi CAS
Yes
Molecular Formula
C11H18O5
Molecular Weight
230.260000
Exact Mass
230.115424
InChI
InChI=1S/C11H18O5/c1-3-15-10(13)7-5-6-9(12)8-11(14)16-4-2/h3-8H2,1-2H3
InChIKey
RTMQRCLOAACETL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.73
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
56.74
TPSA
69.67

LogP / Solubility

WLOGP
1.24
MLOGP
1.1
XLogP3
0.8
Consensus LogP
1.05
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
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)
-3.24

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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