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CAS 2235382-00-8 5′-Nitro-[1,1′:3′,1”-terphenyl]-3,3”,5,5”-tetracarboxylic acid molecular structure lightbox
CAS RN: 2235382-00-8

5′-Nitro-[1,1′:3′,1”-terphenyl]-3,3”,5,5”-tetracarboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250930 100mg Out of stock 5-7 business days Inquiry
  • Product code: LINN914146
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2235382-00-8 / 5-[3-(3,5-dicarboxyphenyl)-5-nitrophenyl]benzene-1,3-dicarboxylic acid

Standard CAS: 2235382-00-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2235382-00-8
Multi CAS
No
Molecular Formula
C22H13NO10
Molecular Weight
451.300000
Exact Mass
451.053946
SMILES
C1=C(C=C(C=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)[N+](=O)[O-])C3=CC(=CC(=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C22H13NO10/c24-19(25)14-2-10(3-15(6-14)20(26)27)12-1-13(9-18(8-12)23(32)33)11-4-16(21(28)29)7-17(5-11)22(30)31/h1-9H,(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKey
LXXNLOHNCJIIHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
4
Molar refractivity
111.81
TPSA
192.34

LogP / Solubility

WLOGP
3.72
MLOGP
3.31
XLogP3
3.1
Consensus LogP
3.38
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.52
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.83

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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