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CAS 121888-69-5 1,4-BIS(4-(2-METHACRYLOXYETHYL)PHENYLAMINO)ANTHRAQUINONE molecular structure lightbox
CAS RN: 121888-69-5

1,4-BIS(4-(2-METHACRYLOXYETHYL)PHENYLAMINO)ANTHRAQUINONE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250204 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS121888-69-5
  • Purity/Analytical Methods: >99.0%
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121888-69-5 / 2-[4-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate

Standard CAS: 121888-69-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121888-69-5
Multi CAS
No
Molecular Formula
C38H34N2O6
Molecular Weight
614.700000
Exact Mass
614.241687
SMILES
CC(=C)C(=O)OCCC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)CCOC(=O)C(=C)C)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C38H34N2O6/c1-23(2)37(43)45-21-19-25-9-13-27(14-10-25)39-31-17-18-32(34-33(31)35(41)29-7-5-6-8-30(29)36(34)42)40-28-15-11-26(12-16-28)20-22-46-38(44)24(3)4/h5-18,39-40H,1,3,19-22H2,2,4H3
InChIKey
IEPUABWMJBVAAN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
24
Fraction Csp3
0.16
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
2
Molar refractivity
178.15
TPSA
110.8

LogP / Solubility

WLOGP
7.27
MLOGP
6.45
XLogP3
9.3
Consensus LogP
7.67
Log S (ESOL)
-7.83
Class (ESOL)
Insoluble
Log S (Ali)
-9.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.31

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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