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CAS 21543-36-2 9,10[1′,2′]-Benzenoanthracene-9,10-dicarboxylic acid molecular structure lightbox
CAS RN: 21543-36-2

9,10[1′,2′]-Benzenoanthracene-9,10-dicarboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250806 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21543-36-2
  • Purity/Analytical Methods: >99.0%
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21543-36-2 / pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-dicarboxylic acid

Standard CAS: 21543-36-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21543-36-2
Multi CAS
No
Molecular Formula
C22H14O4
Molecular Weight
342.300000
Exact Mass
342.089209
SMILES
C1=CC=C2C(=C1)C3(C4=CC=CC=C4C2(C5=CC=CC=C53)C(=O)O)C(=O)O
InChI
InChI=1S/C22H14O4/c23-19(24)21-13-7-1-2-8-14(13)22(20(25)26,17-11-5-3-9-15(17)21)18-12-6-4-10-16(18)21/h1-12H,(H,23,24)(H,25,26)
InChIKey
FJFUYENSMJWHND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
94.36
TPSA
74.6

LogP / Solubility

WLOGP
3.15
MLOGP
2.79
XLogP3
3.4
Consensus LogP
3.11
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6

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