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CAS 25409-39-6 Ethyl 2-acetoxy-2-methylacetoacetate molecular structure lightbox
CAS RN: 25409-39-6

Ethyl 2-acetoxy-2-methylacetoacetate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250630 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing Inquiry
  • Product code: LINE921575
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25409-39-6 / ethyl 2-acetyloxy-2-methyl-3-oxobutanoate

Standard CAS: 25409-39-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25409-39-6
Multi CAS
No
Molecular Formula
C9H14O5
Molecular Weight
202.200000
Exact Mass
202.084124
SMILES
CCOC(=O)C(C)(C(=O)C)OC(=O)C
InChI
InChI=1S/C9H14O5/c1-5-13-8(12)9(4,6(2)10)14-7(3)11/h5H2,1-4H3
InChIKey
RHFWCEYBHLGCKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
47.49
TPSA
69.67

LogP / Solubility

WLOGP
0.46
MLOGP
0.41
XLogP3
0.5
Consensus LogP
0.46
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
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)
-3.63

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
2

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