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CAS 2061959-77-9 4,4′-(anthracene-9,10-diyl)bis(2-hydroxybenzoic acid) molecular structure lightbox
CAS RN: 2061959-77-9

4,4′-(anthracene-9,10-diyl)bis(2-hydroxybenzoic acid)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250313 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2061959-77-9
  • Purity/Analytical Methods: >99.0%
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2061959-77-9 / 4-[10-(4-carboxy-3-hydroxyphenyl)anthracen-9-yl]-2-hydroxybenzoic acid

Standard CAS: 2061959-77-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2061959-77-9
Multi CAS
No
Molecular Formula
C28H18O6
Molecular Weight
450.400000
Exact Mass
450.110338
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C4=CC(=C(C=C4)C(=O)O)O)C5=CC(=C(C=C5)C(=O)O)O
InChI
InChI=1S/C28H18O6/c29-23-13-15(9-11-21(23)27(31)32)25-17-5-1-2-6-18(17)26(20-8-4-3-7-19(20)25)16-10-12-22(28(33)34)24(30)14-16/h1-14,29-30H,(H,31,32)(H,33,34)
InChIKey
XMYSOWFONCKVHG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
26
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
129.57
TPSA
115.06

LogP / Solubility

WLOGP
6.13
MLOGP
5.43
XLogP3
7.1
Consensus LogP
6.22
Log S (ESOL)
-6.8
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.16
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.11

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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