Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
5076-20-0 / 2,2,3,3-tetramethyloxirane
Basic Information
CAS
5076-20-0
Multi CAS
No
Molecular Formula
C6H12O
Molecular Weight
100.160000
Exact Mass
100.088815
InChI
InChI=1S/C6H12O/c1-5(2)6(3,4)7-5/h1-4H3
InChIKey
SYQIWVMFOAHDMK-UHFFFAOYSA-N
Physical Properties
Boiling Point
194 to 201 °F at 745 mmHg (NTP, 1992)
Density
0.8156 at 61 °F (NTP, 1992) - Less dense than water; will float
Physical Description
2,3-epoxy-2,3-dimethylbutane is a colorless liquid. (NTP, 1992)
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
1
H-bond acceptors
1
Molar refractivity
29.24
TPSA
12.53
LogP / Solubility
WLOGP
1.57
MLOGP
1.37
XLogP3
1.1
Consensus LogP
1.35
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
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)
-2.21
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
