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CAS 5447-64-3 Diethyl 2,2-diMethyl-3-oxosuccinate molecular structure lightbox
CAS RN: 5447-64-3

Diethyl 2,2-diMethyl-3-oxosuccinate

  • Product code: SSC-162170
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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 5447-64-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

5447-64-3 / diethyl 2,2-dimethyl-3-oxobutanedioate

Standard CAS: 5447-64-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5447-64-3
Multi CAS
Yes
Molecular Formula
C10H16O5
Molecular Weight
216.230000
Exact Mass
216.099774
InChI
InChI=1S/C10H16O5/c1-5-14-8(12)7(11)10(3,4)9(13)15-6-2/h5-6H2,1-4H3
InChIKey
JLCIFXYVIHWGNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
52.05
TPSA
69.67

LogP / Solubility

WLOGP
0.71
MLOGP
0.62
XLogP3
1.7
Consensus LogP
1.01
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.25
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)
-3.54

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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