CAS RN: 197969-58-7
2,7-dibromo-9,9-diethyl-9H-fluorene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250709 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINH913892
197969-58-7 / 2,7-dibromo-9,9-diethylfluorene
Basic Information
CAS
197969-58-7
Multi CAS
No
Molecular Formula
C17H16Br2
Molecular Weight
380.100000
Exact Mass
379.959830
SMILES
CCC1(C2=C(C=CC(=C2)Br)C3=C1C=C(C=C3)Br)CC
InChI
InChI=1S/C17H16Br2/c1-3-17(4-2)15-9-11(18)5-7-13(15)14-8-6-12(19)10-16(14)17/h5-10H,3-4H2,1-2H3
InChIKey
TYECWABMXAYFSG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
2
Molar refractivity
88.64
TPSA
0.0000
LogP / Solubility
WLOGP
6.3
MLOGP
5.56
XLogP3
6.9
Consensus LogP
6.25
Log S (ESOL)
-6.5
Class (ESOL)
Insoluble
Log S (Ali)
-7.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
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)
-0.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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