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CAS 234780-28-0 2-(3,4-DIETHOXY-BENZOYL)-BENZOIC ACID molecular structure lightbox
CAS RN: 234780-28-0

2-(3,4-DIETHOXY-BENZOYL)-BENZOIC ACID

  • Product code: SSC-113328
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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 234780-28-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

234780-28-0 / 2-(3,4-diethoxybenzoyl)benzoic acid

Standard CAS: 234780-28-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
234780-28-0
Multi CAS
No
Molecular Formula
C18H18O5
Molecular Weight
314.300000
Exact Mass
314.115424
SMILES
CCOC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)OCC
InChI
InChI=1S/C18H18O5/c1-3-22-15-10-9-12(11-16(15)23-4-2)17(19)13-7-5-6-8-14(13)18(20)21/h5-11H,3-4H2,1-2H3,(H,20,21)
InChIKey
OBLVZWVKNCXJKD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.61
TPSA
72.83

LogP / Solubility

WLOGP
3.41
MLOGP
3.02
XLogP3
3.5
Consensus LogP
3.31
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

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

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