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CAS 439942-93-5 2,7-Dibromo-9,9-bis(2-(2-(2-methoxyethoxy)ethoxy)ethyl)-9H-fluorene molecular structure lightbox
CAS RN: 439942-93-5

2,7-Dibromo-9,9-bis(2-(2-(2-methoxyethoxy)ethoxy)ethyl)-9H-fluorene

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3 package records0 with current stock2 grade groups
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Batchno.20250128 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
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  • Product code: starshine_CAS439942-93-5
  • Purity/Analytical Methods: >99.0%
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439942-93-5 / 2,7-dibromo-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene

Standard CAS: 439942-93-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
439942-93-5
Multi CAS
No
Molecular Formula
C27H36BR2O6
Molecular Weight
616.400000
Exact Mass
616.085810
InChI
InChI=1S/C27H36Br2O6/c1-30-11-13-34-17-15-32-9-7-27(8-10-33-16-18-35-14-12-31-2)25-19-21(28)3-5-23(25)24-6-4-22(29)20-26(24)27/h3-6,19-20H,7-18H2,1-2H3
InChIKey
QCUYZSATTMPCRY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
18
H-bond acceptors
6
Molar refractivity
144.32
TPSA
55.38

LogP / Solubility

WLOGP
5.62
MLOGP
4.99
XLogP3
4.6
Consensus LogP
5.07
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-8.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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