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CAS 1522-34-5 Ethyl 2-isobutylacetoacetate molecular structure lightbox
CAS RN: 1522-34-5

Ethyl 2-isobutylacetoacetate

  • Product code: SSC-061975
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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 1522-34-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1522-34-5 / ethyl 2-acetyl-4-methylpentanoate

Standard CAS: 1522-34-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1522-34-5
Multi CAS
No
Molecular Formula
C10H18O3
Molecular Weight
186.250000
Exact Mass
186.125594
SMILES
CCOC(=O)C(CC(C)C)C(=O)C
InChI
InChI=1S/C10H18O3/c1-5-13-10(12)9(8(4)11)6-7(2)3/h7,9H,5-6H2,1-4H3
InChIKey
ZGULNKYAODXSCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.8
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
50.26
TPSA
43.37

LogP / Solubility

WLOGP
1.8
MLOGP
1.58
XLogP3
2.1
Consensus LogP
1.83
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-2.58

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
2

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