![CAS 1951439-55-6 2-tosyl-3,4-dihydro-1H-benzo[c]azepin-5(2H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1951439-55-6.gif)
CAS RN: 1951439-55-6
2-tosyl-3,4-dihydro-1H-benzo[c]azepin-5(2H)-one
- Product code: SSC-092036
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 |
1951439-55-6 / 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazepin-5-one
Basic Information
CAS
1951439-55-6
Multi CAS
No
Molecular Formula
C17H17NO3S
Molecular Weight
315.400000
Exact Mass
315.092915
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(=O)C3=CC=CC=C3C2
InChI
InChI=1S/C17H17NO3S/c1-13-6-8-15(9-7-13)22(20,21)18-11-10-17(19)16-5-3-2-4-14(16)12-18/h2-9H,10-12H2,1H3
InChIKey
PPPMRLNCMGMKOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
84.16
TPSA
54.45
LogP / Solubility
WLOGP
2.77
MLOGP
2.45
XLogP3
2.4
Consensus LogP
2.54
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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