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CAS 85518-49-6 ethyl 4-hydroxy-3-oxobutanoate molecular structure lightbox
CAS RN: 85518-49-6

ethyl 4-hydroxy-3-oxobutanoate

  • Product code: SSC-193944
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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: 0.25g
  • 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 85518-49-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

85518-49-6 / ethyl 4-hydroxy-3-oxobutanoate

Standard CAS: 85518-49-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85518-49-6
Multi CAS
No
Molecular Formula
C6H10O4
Molecular Weight
146.140000
Exact Mass
146.057909
InChI
InChI=1S/C6H10O4/c1-2-10-6(9)3-5(8)4-7/h7H,2-4H2,1H3
InChIKey
NZJBBKAVCWXTPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
33.34
TPSA
63.6

LogP / Solubility

WLOGP
-0.5
MLOGP
-0.45
XLogP3
-0.4
Consensus LogP
-0.45
Log S (ESOL)
-0.17
Class (ESOL)
Very soluble
Log S (Ali)
-0.4
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.68
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.97

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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