![CAS 247133-22-8 8-Methoxy-2,3,4,5-tetrahydro-1H-benzo[c]azepine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/247133-22-8.gif)
CAS RN: 247133-22-8
8-Methoxy-2,3,4,5-tetrahydro-1H-benzo[c]azepine
- Product code: SSC-119719
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
247133-22-8 / 8-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
Basic Information
CAS
247133-22-8
Multi CAS
No
Molecular Formula
C11H15NO
Molecular Weight
177.240000
Exact Mass
177.115364
SMILES
COC1=CC2=C(CCCNC2)C=C1
InChI
InChI=1S/C11H15NO/c1-13-11-5-4-9-3-2-6-12-8-10(9)7-11/h4-5,7,12H,2-3,6,8H2,1H3
InChIKey
JKOHVMHTUKORNK-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
53.02
TPSA
21.26
LogP / Solubility
WLOGP
1.73
MLOGP
1.52
XLogP3
1.7
Consensus LogP
1.65
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-2.57
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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