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CAS 1585-67-7 4,4′-Oxalyldibenzoic Acid molecular structure lightbox
CAS RN: 1585-67-7

4,4′-Oxalyldibenzoic Acid

  • Product code: SSC-066848
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1585-67-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shanghai Inquiry
0.25g ≥95% 1 In Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1585-67-7 / 4-[2-(4-carboxyphenyl)-2-oxoacetyl]benzoic acid

Standard CAS: 1585-67-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1585-67-7
Multi CAS
No
Molecular Formula
C16H10O6
Molecular Weight
298.250000
Exact Mass
298.047738
SMILES
C1=CC(=CC=C1C(=O)C(=O)C2=CC=C(C=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C16H10O6/c17-13(9-1-5-11(6-2-9)15(19)20)14(18)10-3-7-12(8-4-10)16(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKey
BQDSQOCMNSRCGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
75.46
TPSA
108.74

LogP / Solubility

WLOGP
2.15
MLOGP
1.9
XLogP3
2.4
Consensus LogP
2.15
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

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

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