CAS RN: 13054-98-3
Dodecahydrodibenzofuran (mixture of isomers)
- Product code: SSC-037176
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
13054-98-3 / 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
Basic Information
CAS
13054-98-3
Multi CAS
No
Molecular Formula
C12H20O
Molecular Weight
180.290000
Exact Mass
180.151415
SMILES
C1CCC2C(C1)C3CCCCC3O2
InChI
InChI=1S/C12H20O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h9-12H,1-8H2
InChIKey
XTDNMGZRUWMVLT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
H-bond acceptors
1
Molar refractivity
52.58
TPSA
9.23
LogP / Solubility
WLOGP
3.13
MLOGP
2.76
XLogP3
3.3
Consensus LogP
3.06
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-1.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
