CAS RN: 22246-78-2
8-Chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
- Product code: SSC-107114
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 |
22246-78-2 / 8-chloro-1,3,4,5-tetrahydro-1-benzazepin-2-one
Basic Information
CAS
22246-78-2
Multi CAS
No
Molecular Formula
C10H10ClNO
Molecular Weight
195.640000
Exact Mass
195.045092
SMILES
C1CC2=C(C=C(C=C2)Cl)NC(=O)C1
InChI
InChI=1S/C10H10ClNO/c11-8-5-4-7-2-1-3-10(13)12-9(7)6-8/h4-6H,1-3H2,(H,12,13)
InChIKey
WBOBRBGDMGOUHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.02
TPSA
29.1
LogP / Solubility
WLOGP
2.61
MLOGP
2.3
XLogP3
2.1
Consensus LogP
2.34
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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