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CAS 1119195-98-0 2′,5′-dimethyl-[1,1′:4′,1”-terphenyl]-3,3”,5,5”-tetracarboxylic acid molecular structure lightbox
CAS RN: 1119195-98-0

2′,5′-dimethyl-[1,1′:4′,1”-terphenyl]-3,3”,5,5”-tetracarboxylic acid

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260512 100mg In stock Shanghai Inquiry
Batchno.20250822 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
Batchno.20251014 1g In stock Shanghai Inquiry
Batchno.20250317 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1119195-98-0
  • Purity/Analytical Methods: >99.0%
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1119195-98-0 / 5-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid

2',5'-Dimethyl-[1,1':4',1''-terphenyl]-3,3'',5,5''-tetracarboxylic acid | YSZC642 | SCHEMBL16488614

Standard CAS: 1119195-98-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1119195-98-0
Multi CAS
No
Molecular Formula
C24H18O8
Molecular Weight
434.400000
Exact Mass
434.100168
SMILES
CC1=CC(=C(C=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C)C3=CC(=CC(=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C24H18O8/c1-11-3-20(14-7-17(23(29)30)10-18(8-14)24(31)32)12(2)4-19(11)13-5-15(21(25)26)9-16(6-13)22(27)28/h3-10H,1-2H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKey
KKCSTVKYXXSGEV-UHFFFAOYSA-N
Synonyms
2',5'-Dimethyl-[1,1':4',1''-terphenyl]-3,3'',5,5''-tetracarboxylic acid YSZC642 SCHEMBL16488614 CS-0170710 G64888

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
114.63
TPSA
149.2

LogP / Solubility

WLOGP
4.43
MLOGP
3.93
XLogP3
4
Consensus LogP
4.12
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.88
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)
-2.22

Drug-likeness / Medicinal Chemistry

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

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