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CAS 1807547-39-2 2,2”-dimethyl-[1,1′:4′,1”-terphenyl]-4,4”-dicarboxylic acid molecular structure lightbox
CAS RN: 1807547-39-2

2,2”-dimethyl-[1,1′:4′,1”-terphenyl]-4,4”-dicarboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260217 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1807547-39-2
  • Purity/Analytical Methods: >99.0%
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1807547-39-2 / 4-[4-(4-carboxy-2-methylphenyl)phenyl]-3-methylbenzoic acid

Standard CAS: 1807547-39-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1807547-39-2
Multi CAS
No
Molecular Formula
C22H18O4
Molecular Weight
346.400000
Exact Mass
346.120509
SMILES
CC1=C(C=CC(=C1)C(=O)O)C2=CC=C(C=C2)C3=C(C=C(C=C3)C(=O)O)C
InChI
InChI=1S/C22H18O4/c1-13-11-17(21(23)24)7-9-19(13)15-3-5-16(6-4-15)20-10-8-18(22(25)26)12-14(20)2/h3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKey
FQIBTEMKVHZJKB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
100.71
TPSA
74.6

LogP / Solubility

WLOGP
5.03
MLOGP
4.45
XLogP3
5
Consensus LogP
4.83
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.26

Drug-likeness / Medicinal Chemistry

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

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