CAS RN: 2177-45-9
1,1,3-TRIMETHYLINDENE
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.20260524 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2177-45-9
- Purity/Analytical Methods: >99.0%
2177-45-9 / 1,1,3-trimethylindene
Basic Information
CAS
2177-45-9
Multi CAS
No
Molecular Formula
C12H14
Molecular Weight
158.240000
Exact Mass
158.109550
SMILES
CC1=CC(C2=CC=CC=C12)(C)C
InChI
InChI=1S/C12H14/c1-9-8-12(2,3)11-7-5-4-6-10(9)11/h4-8H,1-3H3
InChIKey
GFQUBQQRVARIRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Molar refractivity
53.12
TPSA
0.0000
LogP / Solubility
WLOGP
3.38
MLOGP
2.97
XLogP3
3.5
Consensus LogP
3.28
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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