![CAS 1414662-67-1 2′-Amino-5′-(4-carboxyphenyl)-[1,1′:3′,1”-terphenyl]-4,4”-dicarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1414662-67-1.png)
CAS RN: 1414662-67-1
2′-Amino-5′-(4-carboxyphenyl)-[1,1′:3′,1”-terphenyl]-4,4”-dicarboxylic acid
Product Availability
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8 package records7 with current stock2 grade groups
- Product code: LINA887442
1414662-67-1 / 4-[4-amino-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
Basic Information
CAS
1414662-67-1
Multi CAS
No
Molecular Formula
C27H19NO6
Molecular Weight
453.400000
Exact Mass
453.121237
SMILES
C1=CC(=CC=C1C2=CC(=C(C(=C2)C3=CC=C(C=C3)C(=O)O)N)C4=CC=C(C=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C27H19NO6/c28-24-22(16-3-9-19(10-4-16)26(31)32)13-21(15-1-7-18(8-2-15)25(29)30)14-23(24)17-5-11-20(12-6-17)27(33)34/h1-14H,28H2,(H,29,30)(H,31,32)(H,33,34)
InChIKey
SJZOGPUPSBNNTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
128.04
TPSA
137.92
LogP / Solubility
WLOGP
5.36
MLOGP
4.75
XLogP3
4.7
Consensus LogP
4.94
Log S (ESOL)
-6.16
Class (ESOL)
Insoluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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