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CAS 620-79-1 Ethyl 2-Benzylacetoacetate molecular structure lightbox
CAS RN: 620-79-1

Ethyl 2-Benzylacetoacetate

  • Product code: SSC-171028
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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: 5g
  • 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 620-79-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

620-79-1 / ethyl 3-oxo-5-phenylpentanoate

Standard CAS: 620-79-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
620-79-1
Multi CAS
Yes
Molecular Formula
C13H16O3
Molecular Weight
220.260000
Exact Mass
220.109944
InChI
InChI=1S/C13H16O3/c1-2-16-13(15)10-12(14)9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKey
PRDJGEFZGPKCSG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
61.02
TPSA
43.37

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.2
Consensus LogP
2.08
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.59
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)
-2.54

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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