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CAS 1874200-71-1 2.5-di(3.5-dicarboxylhenyl)aniline molecular structure lightbox
CAS RN: 1874200-71-1

2.5-di(3.5-dicarboxylhenyl)aniline

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260122 100mg In stock Shanghai, Shandong Inquiry
Batchno.20250616 1g In stock Shanghai Inquiry
Batchno.20250820 500mg In stock Shanghai, Guangdong Inquiry
Batchno.20250513 5g Out of stock 5-7 business days Inquiry
  • Product code: LIND887497
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1874200-71-1 / 5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid

Standard CAS: 1874200-71-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1874200-71-1
Multi CAS
No
Molecular Formula
C22H15NO8
Molecular Weight
421.400000
Exact Mass
421.079766
SMILES
C1=CC(=C(C=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)N)C3=CC(=CC(=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C22H15NO8/c23-18-9-10(11-3-13(19(24)25)7-14(4-11)20(26)27)1-2-17(18)12-5-15(21(28)29)8-16(6-12)22(30)31/h1-9H,23H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKey
PUZBJBMUFJIHTL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
5
Molar refractivity
109.56
TPSA
175.22

LogP / Solubility

WLOGP
3.4
MLOGP
3.01
XLogP3
2.6
Consensus LogP
3
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble

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)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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