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CAS 120360-52-3 5-[[4-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid molecular structure lightbox
CAS RN: 120360-52-3

5-[[4-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250731 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS120360-52-3
  • Purity/Analytical Methods: >99.0%
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120360-52-3 / 5-[[4-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid

5,5'-(Terephthaloylbis(azanediyl))diisophthalic acid | Oprea1_013180 | Oprea1_708513

Standard CAS: 120360-52-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120360-52-3
Multi CAS
No
Molecular Formula
C24H16N2O10
Molecular Weight
492.400000
Exact Mass
492.080495
SMILES
C1=CC(=CC=C1C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O)C(=O)NC3=CC(=CC(=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C24H16N2O10/c27-19(25-17-7-13(21(29)30)5-14(8-17)22(31)32)11-1-2-12(4-3-11)20(28)26-18-9-15(23(33)34)6-16(10-18)24(35)36/h1-10H,(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKey
RDMSPALJZAUPDH-UHFFFAOYSA-N
Synonyms
5,5'-(Terephthaloylbis(azanediyl))diisophthalic acid Oprea1_013180 Oprea1_708513 CHEMBL186454 SCHEMBL6265712

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
6
Molar refractivity
123.07
TPSA
207.4

LogP / Solubility

WLOGP
2.98
MLOGP
2.66
XLogP3
1.7
Consensus LogP
2.45
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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