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 |
67399-93-3 / 1,4-dihexoxybenzene
Basic Information
CAS
67399-93-3
Multi CAS
No
Molecular Formula
C18H30O2
Molecular Weight
278.400000
Exact Mass
278.224580
InChI
InChI=1S/C18H30O2/c1-3-5-7-9-15-19-17-11-13-18(14-12-17)20-16-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3
InChIKey
ASWOZWYFBVLCMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
12
H-bond acceptors
2
Molar refractivity
85.72
TPSA
18.46
LogP / Solubility
WLOGP
5.6
MLOGP
4.94
XLogP3
6.5
Consensus LogP
5.68
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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