![CAS 1119195-99-1 2′,3′,5′,6′-tetramethyl-[1,1′:4′,1”-terphenyl]-3,3”,5,5”-tetracarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1119195-99-1.gif)
CAS RN: 1119195-99-1
2′,3′,5′,6′-tetramethyl-[1,1′:4′,1”-terphenyl]-3,3”,5,5”-tetracarboxylic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1119195-99-1
- Purity/Analytical Methods: >99.0%
1119195-99-1 / 5-[4-(3,5-dicarboxyphenyl)-2,3,5,6-tetramethylphenyl]benzene-1,3-dicarboxylic acid
2',3',5',6'-Tetramethyl-[1,1':4',1''-terphenyl]-3,3'',5,5''-tetracarboxylic acid | 2',3',5',6'-tetramethyl-[1,1' | SCHEMBL16488611
Basic Information
CAS
1119195-99-1
Multi CAS
No
Molecular Formula
C26H22O8
Molecular Weight
462.400000
Exact Mass
462.131468
SMILES
CC1=C(C(=C(C(=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C)C)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C
InChI
InChI=1S/C26H22O8/c1-11-12(2)22(16-7-19(25(31)32)10-20(8-16)26(33)34)14(4)13(3)21(11)15-5-17(23(27)28)9-18(6-15)24(29)30/h5-10H,1-4H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKey
SJOTYMPLFGUFCB-UHFFFAOYSA-N
Synonyms
2',3',5',6'-Tetramethyl-[1,1':4',1''-terphenyl]-3,3'',5,5''-tetracarboxylic acid
2',3',5',6'-tetramethyl-[1,1'
SCHEMBL16488611
MFCD34469737
CS-0110422
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
124.1
TPSA
149.2
LogP / Solubility
WLOGP
5.05
MLOGP
4.47
XLogP3
4.7
Consensus LogP
4.74
Log S (ESOL)
-5.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.58
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)
-1.96
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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