CAS RN: 56017-85-7
1,3-Dioxolane, 4-ethynyl-2,2-dimethyl-, (4S)- (9CI)
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.20260507 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS56017-85-7
- Purity/Analytical Methods: >99.0%
56017-85-7 / (4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane
Basic Information
CAS
56017-85-7
Multi CAS
Yes
Molecular Formula
C7H10O2
Molecular Weight
126.150000
Exact Mass
126.068080
InChI
InChI=1S/C7H10O2/c1-4-6-5-8-7(2,3)9-6/h1,6H,5H2,2-3H3/t6-/m0/s1
InChIKey
GPNBPQQQZHDRMZ-LURJTMIESA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.71
H-bond acceptors
2
Molar refractivity
33.74
TPSA
18.46
LogP / Solubility
WLOGP
0.77
MLOGP
0.67
XLogP3
0.6
Consensus LogP
0.68
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.12
Class (SILICOS-IT)
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)
-2.94
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
2
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