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CAS 70311-74-9 2,4-DIOXO-4-(3,4,5-TRIMETHOXY-PHENYL)-BUTYRIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 70311-74-9

2,4-DIOXO-4-(3,4,5-TRIMETHOXY-PHENYL)-BUTYRIC ACID METHYL ESTER

  • Product code: SSC-180132
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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: ≥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 70311-74-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

70311-74-9 / methyl 2,4-dioxo-4-(3,4,5-trimethoxyphenyl)butanoate

Standard CAS: 70311-74-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
70311-74-9
Multi CAS
Yes
Molecular Formula
C14H16O7
Molecular Weight
296.270000
Exact Mass
296.089603
InChI
InChI=1S/C14H16O7/c1-18-11-5-8(6-12(19-2)13(11)20-3)9(15)7-10(16)14(17)21-4/h5-6H,7H2,1-4H3
InChIKey
KIQVAYYTVCKRRR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
7
Molar refractivity
72.07
TPSA
88.13

LogP / Solubility

WLOGP
1.03
MLOGP
0.92
XLogP3
1.4
Consensus LogP
1.12
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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