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 | Hong Kong | Inquiry |
22246-24-8 / 5-nitro-2,3-dihydroinden-1-one
Basic Information
CAS
22246-24-8
Multi CAS
No
Molecular Formula
C9H7NO3
Molecular Weight
177.160000
Exact Mass
177.042593
SMILES
C1CC(=O)C2=C1C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO3/c11-9-4-1-6-5-7(10(12)13)2-3-8(6)9/h2-3,5H,1,4H2
InChIKey
CEYRNHBUWNTMKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.75
TPSA
60.21
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
1.5
Consensus LogP
1.58
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
8-Methoxy-2,3,4,5-tetrahydrobenzo[c]azepin-1-one
- CAS RN: 22246-71-5
- Product Code: SSC-107112
-
8-AMINO-1,3,4,5-TETRAHYDROBENZO[B]AZEPINE-2-ONE
- CAS RN: 22246-76-0
- Product Code: SSC-107113
-
8-Chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
- CAS RN: 22246-78-2
- Product Code: SSC-107114
-
8-NITRO-1,3,4,5-TETRAHYDRO-2H-1-BENZAZEPIN-2-ONE
- CAS RN: 22246-79-3
- Product Code: SSC-107115
-
2H-1-BENZAZEPIN-2-ONE, 1,3,4,5-TETRAHYDRO-8-METHOXY-
- CAS RN: 22246-83-9
- Product Code: SSC-107116
![CAS 22246-71-5 8-Methoxy-2,3,4,5-tetrahydrobenzo[c]azepin-1-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/22246-71-5.gif)
![CAS 22246-76-0 8-AMINO-1,3,4,5-TETRAHYDROBENZO[B]AZEPINE-2-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/22246-76-0.gif)
