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CAS 10109-95-2 2,5-DIANILINOTEREPHTHALIC ACID molecular structure lightbox
CAS RN: 10109-95-2

2,5-DIANILINOTEREPHTHALIC ACID

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251128 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS10109-95-2
  • Purity/Analytical Methods: >99.0%
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10109-95-2 / 2,5-dianilinoterephthalic acid

2,5-Dianilinoterephthalic acid | 1,4-Benzenedicarboxylic acid, 2,5-bis(phenylamino)- | EINECS 233-302-8

Standard CAS: 10109-95-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10109-95-2
Multi CAS
Yes
Molecular Formula
C20H16N2O4
Molecular Weight
348.400000
Exact Mass
348.111007
SMILES
C1=CC=C(C=C1)NC2=CC(=C(C=C2C(=O)O)NC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C20H16N2O4/c23-19(24)15-12-18(22-14-9-5-2-6-10-14)16(20(25)26)11-17(15)21-13-7-3-1-4-8-13/h1-12,21-22H,(H,23,24)(H,25,26)
InChIKey
ZJQZWNLKRBUEKX-UHFFFAOYSA-N
Synonyms
2,5-Dianilinoterephthalic acid 1,4-Benzenedicarboxylic acid, 2,5-bis(phenylamino)- EINECS 233-302-8 DTXSID7064948 EC 233-302-8

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
99.81
TPSA
98.66

LogP / Solubility

WLOGP
4.57
MLOGP
4.04
XLogP3
6
Consensus LogP
4.87
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 3 of 3 companies. For more detailed information, please visit ECHA C&L website.

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