CAS RN: 69584-47-0
1,3-Methanonaphthalen-4(1H)-one, 2,3-dihydro-
- Product code: SSC-179274
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 |
69584-47-0 / tricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-one
Basic Information
CAS
69584-47-0
Multi CAS
No
Molecular Formula
C11H10O
Molecular Weight
158.200000
Exact Mass
158.073165
InChI
InChI=1S/C11H10O/c12-11-8-5-7(6-8)9-3-1-2-4-10(9)11/h1-4,7-8H,5-6H2
InChIKey
BCCLBJBYPPTQAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
Molar refractivity
46.24
TPSA
17.07
LogP / Solubility
WLOGP
2.38
MLOGP
2.09
XLogP3
2
Consensus LogP
2.16
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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