![CAS 17422-43-4 8-METHOXY-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/17422-43-4.gif)
CAS RN: 17422-43-4
8-METHOXY-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE HYDROCHLORIDE
- Product code: SSC-076457
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 |
17422-43-4 / 8-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine
Basic Information
CAS
17422-43-4
Multi CAS
No
Molecular Formula
C11H15NO
Molecular Weight
177.240000
Exact Mass
177.115364
SMILES
COC1=CC2=C(CCCCN2)C=C1
InChI
InChI=1S/C11H15NO/c1-13-10-6-5-9-4-2-3-7-12-11(9)8-10/h5-6,8,12H,2-4,7H2,1H3
InChIKey
YOWUBTLYNPKOQO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.42
TPSA
21.26
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
2.6
Consensus LogP
2.4
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.07
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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