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CAS 848052-89-1 4-(2-METHOXY-PHENYL)-2,4-DIOXO-BUTYRIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 848052-89-1

4-(2-METHOXY-PHENYL)-2,4-DIOXO-BUTYRIC ACID METHYL ESTER

  • Product code: SSC-192438
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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 848052-89-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

848052-89-1 / methyl 4-(2-methoxyphenyl)-2,4-dioxobutanoate

Standard CAS: 848052-89-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
848052-89-1
Multi CAS
Yes
Molecular Formula
C12H12O5
Molecular Weight
236.220000
Exact Mass
236.068473
InChI
InChI=1S/C12H12O5/c1-16-11-6-4-3-5-8(11)9(13)7-10(14)12(15)17-2/h3-6H,7H2,1-2H3
InChIKey
JCPJQSOTWWRUKR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
58.96
TPSA
69.67

LogP / Solubility

WLOGP
1.01
MLOGP
0.89
XLogP3
1.5
Consensus LogP
1.13
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-3.44

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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