![CAS 132812-72-7 4-(4-Fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2(1H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/132812-72-7.gif)
CAS RN: 132812-72-7
4-(4-Fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2(1H)-one
- Product code: SSC-039563
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 | Shenzhen | Inquiry |
132812-72-7 / 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one
Basic Information
CAS
132812-72-7
Multi CAS
No
Molecular Formula
C17H18FNO
Molecular Weight
271.330000
Exact Mass
271.137242
SMILES
C1CCCC2=C(CC1)C(=CC(=O)N2)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H18FNO/c18-13-9-7-12(8-10-13)15-11-17(20)19-16-6-4-2-1-3-5-14(15)16/h7-11H,1-6H2,(H,19,20)
InChIKey
NHKNCECTTVQJJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
78.33
TPSA
32.86
LogP / Solubility
WLOGP
3.84
MLOGP
3.39
XLogP3
3.3
Consensus LogP
3.51
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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