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CAS 61404-52-2 2-oxo-3-(3,4,5-trimethoxyphenyl)propanoic acid molecular structure lightbox
CAS RN: 61404-52-2

2-oxo-3-(3,4,5-trimethoxyphenyl)propanoic acid

  • Product code: SSC-170295
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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 61404-52-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

61404-52-2 / 2-oxo-3-(3,4,5-trimethoxyphenyl)propanoic acid

Standard CAS: 61404-52-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61404-52-2
Multi CAS
Yes
Molecular Formula
C12H14O6
Molecular Weight
254.240000
Exact Mass
254.079038
InChI
InChI=1S/C12H14O6/c1-16-9-5-7(4-8(13)12(14)15)6-10(17-2)11(9)18-3/h5-6H,4H2,1-3H3,(H,14,15)
InChIKey
NYRJTUWNBNNATI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.44
TPSA
82.06

LogP / Solubility

WLOGP
0.91
MLOGP
0.81
XLogP3
1.2
Consensus LogP
0.97
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately 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)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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