[email protected]
CAS 1807609-67-1 2′,5′-bis(Trifluoromethyl)-[1,1′:4′,1”-terphenyl]-3,3”,5,5”-tetracarboxylic acid molecular structure lightbox
CAS RN: 1807609-67-1

2′,5′-bis(Trifluoromethyl)-[1,1′:4′,1”-terphenyl]-3,3”,5,5”-tetracarboxylic acid

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250625 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINT914220
GET A QUOTE

1807609-67-1 / 5-[4-(3,5-dicarboxyphenyl)-2,5-bis(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid

Standard CAS: 1807609-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1807609-67-1
Multi CAS
No
Molecular Formula
C24H12F6O8
Molecular Weight
542.300000
Exact Mass
542.043636
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C2=CC(=C(C=C2C(F)(F)F)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C24H12F6O8/c25-23(26,27)17-8-16(10-3-13(21(35)36)6-14(4-10)22(37)38)18(24(28,29)30)7-15(17)9-1-11(19(31)32)5-12(2-9)20(33)34/h1-8H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKey
ATQXZDQXUNQYHI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
115.16
TPSA
149.2

LogP / Solubility

WLOGP
5.85
MLOGP
5.19
XLogP3
5
Consensus LogP
5.35
Log S (ESOL)
-6.84
Class (ESOL)
Insoluble
Log S (Ali)
-8.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4

Customers Also Viewed

Get In Touch

Contact Us