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CAS 80034-27-1 9,10-BIS(4-METHOXYPHENYLETHYNYL)ANTHRACENE molecular structure lightbox
CAS RN: 80034-27-1

9,10-BIS(4-METHOXYPHENYLETHYNYL)ANTHRACENE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260512 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS80034-27-1
  • Purity/Analytical Methods: >99.0%
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80034-27-1 / 9,10-bis[2-(4-methoxyphenyl)ethynyl]anthracene

Standard CAS: 80034-27-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80034-27-1
Multi CAS
No
Molecular Formula
C32H22O2
Molecular Weight
438.500000
Exact Mass
438.161980
InChI
InChI=1S/C32H22O2/c1-33-25-17-11-23(12-18-25)15-21-31-27-7-3-5-9-29(27)32(30-10-6-4-8-28(30)31)22-16-24-13-19-26(34-2)20-14-24/h3-14,17-20H,1-2H3
InChIKey
SNQCWOHNNKPROH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
26
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
139.4
TPSA
18.46

LogP / Solubility

WLOGP
6.81
MLOGP
6.02
XLogP3
8.4
Consensus LogP
7.08
Log S (ESOL)
-7.28
Class (ESOL)
Insoluble
Log S (Ali)
-8.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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