CAS RN: 876726-86-2
2-ethynyl-9,9-dimethyl-9H-fluorene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260610 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS876726-86-2
- Purity/Analytical Methods: >99.0%
876726-86-2 / 2-ethynyl-9,9-dimethylfluorene
Basic Information
CAS
876726-86-2
Multi CAS
No
Molecular Formula
C17H14
Molecular Weight
218.290000
Exact Mass
218.109550
InChI
InChI=1S/C17H14/c1-4-12-9-10-14-13-7-5-6-8-15(13)17(2,3)16(14)11-12/h1,5-11H,2-3H3
InChIKey
ZEAOECILXZWDIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
1
Molar refractivity
71.94
TPSA
0.0000
LogP / Solubility
WLOGP
3.97
MLOGP
3.5
XLogP3
4.7
Consensus LogP
4.06
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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