CAS RN: 6130-98-9
2 2 7 7-TETRAMETHYL-3 5-OCTADIYNE 99
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.20250302 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS6130-98-9
- Purity/Analytical Methods: >99.0%
6130-98-9 / 2,2,7,7-tetramethylocta-3,5-diyne
Basic Information
CAS
6130-98-9
Multi CAS
No
Molecular Formula
C12H18
Molecular Weight
162.270000
Exact Mass
162.140851
InChI
InChI=1S/C12H18/c1-11(2,3)9-7-8-10-12(4,5)6/h1-6H3
InChIKey
VCVMWFDNPLLHKP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
3
Molar refractivity
54.46
TPSA
0.0000
LogP / Solubility
WLOGP
3.09
MLOGP
2.71
XLogP3
4.4
Consensus LogP
3.4
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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)
-1.52
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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