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CAS 1983995-54-5 “1,1′:3′,1″”-terphenyl]-2,2″”,5,5′,5″”-pentacarboxylic acid” molecular structure lightbox
CAS RN: 1983995-54-5

“1,1′:3′,1″”-terphenyl]-2,2″”,5,5′,5″”-pentacarboxylic acid”

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250118 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1983995-54-5
  • Purity/Analytical Methods: >99.0%
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1983995-54-5 / 2-[3-carboxy-5-(2,5-dicarboxyphenyl)phenyl]terephthalic acid

Standard CAS: 1983995-54-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1983995-54-5
Multi CAS
No
Molecular Formula
C23H14O10
Molecular Weight
450.300000
Exact Mass
450.058697
SMILES
C1=CC(=C(C=C1C(=O)O)C2=CC(=CC(=C2)C(=O)O)C3=C(C=CC(=C3)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C23H14O10/c24-19(25)10-1-3-15(22(30)31)17(8-10)12-5-13(7-14(6-12)21(28)29)18-9-11(20(26)27)2-4-16(18)23(32)33/h1-9H,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKey
RWSISFYNEVCJME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
5
Molar refractivity
112.11
TPSA
186.5

LogP / Solubility

WLOGP
3.51
MLOGP
3.12
XLogP3
2.8
Consensus LogP
3.14
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
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)
-2.97

Drug-likeness / Medicinal Chemistry

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

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