![CAS 158726-30-8 1-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2,2,2-trifluoroethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/158726-30-8.gif)
CAS RN: 158726-30-8
1-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2,2,2-trifluoroethanone
- Product code: SSC-066962
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g, 25g
- Available purity: ≥97%
- Inventory rows with stock: 6
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥97% | 1 In Stock | Beijing | Inquiry |
| 0.25g | ≥97% | 1 In Stock | Hong Kong | Inquiry |
| 1g | ≥97% | 1 In Stock | Hong Kong | Inquiry |
| 5g | ≥97% | 1 In Stock | Shenzhen | Inquiry |
| 10g | ≥97% | 1 In Stock | Shanghai | Inquiry |
| 25g | ≥97% | 1 In Stock | Shanghai | Inquiry |
158726-30-8 / 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
Basic Information
CAS
158726-30-8
Multi CAS
No
Molecular Formula
C12H12F3NO
Molecular Weight
243.220000
Exact Mass
243.087098
SMILES
C1CN(CCC2=CC=CC=C21)C(=O)C(F)(F)F
InChI
InChI=1S/C12H12F3NO/c13-12(14,15)11(17)16-7-5-9-3-1-2-4-10(9)6-8-16/h1-4H,5-8H2
InChIKey
QIXORTWTAVZFFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
H-bond acceptors
1
Molar refractivity
56.49
TPSA
20.31
LogP / Solubility
WLOGP
2.18
MLOGP
1.92
XLogP3
2.8
Consensus LogP
2.3
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
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)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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