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: 100g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
5493-45-8 / bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate
Basic Information
CAS
5493-45-8
Multi CAS
Yes
Molecular Formula
C14H20O6
Molecular Weight
284.300000
Exact Mass
284.125988
InChI
InChI=1S/C14H20O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h9-12H,1-8H2
InChIKey
XFUOBHWPTSIEOV-UHFFFAOYSA-N
Physical Properties
Boiling Point
307 °F at 760 mmHg (NTP, 1992)
Density
1.227 at 62.8 °F (NTP, 1992) - Denser than water; will sink
Physical Description
1,2-cyclohexanedicarboxylic acid, bis(oxiranylmethyl)- is a clear yellow viscous liquid. (NTP, 1992)
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.86
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
66.85
TPSA
77.66
LogP / Solubility
WLOGP
0.68
MLOGP
0.61
XLogP3
0.9
Consensus LogP
0.73
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately 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)
-3.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
