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CAS 1337923-87-1 5,5′-(9,10-anthracenediyldi-2,1-ethynediyl)bis-isophthalic acid molecular structure lightbox
CAS RN: 1337923-87-1

5,5′-(9,10-anthracenediyldi-2,1-ethynediyl)bis-isophthalic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260107 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1337923-87-1
  • Purity/Analytical Methods: >99.0%
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1337923-87-1 / 5-[2-[10-[2-(3,5-dicarboxyphenyl)ethynyl]anthracen-9-yl]ethynyl]benzene-1,3-dicarboxylic acid

Standard CAS: 1337923-87-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1337923-87-1
Multi CAS
No
Molecular Formula
C34H18O8
Molecular Weight
554.500000
Exact Mass
554.100168
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C#CC4=CC(=CC(=C4)C(=O)O)C(=O)O)C#CC5=CC(=CC(=C5)C(=O)O)C(=O)O
InChI
InChI=1S/C34H18O8/c35-31(36)21-13-19(14-22(17-21)32(37)38)9-11-29-25-5-1-2-6-26(25)30(28-8-4-3-7-27(28)29)12-10-20-15-23(33(39)40)18-24(16-20)34(41)42/h1-8,13-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
SRAGFZDNJDDTLM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
26
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
154.14
TPSA
149.2

LogP / Solubility

WLOGP
5.59
MLOGP
4.96
XLogP3
6.6
Consensus LogP
5.72
Log S (ESOL)
-6.99
Class (ESOL)
Insoluble
Log S (Ali)
-8.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.38
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)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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