![CAS 228271-47-4 5H-Pyrido[3,4-d]azepine,6,7,8,9-tetrahydro-(9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/228271-47-4.gif)
CAS RN: 228271-47-4
5H-Pyrido[3,4-d]azepine,6,7,8,9-tetrahydro-(9CI)
- Product code: SSC-111155
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 |
228271-47-4 / 6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine
Basic Information
CAS
228271-47-4
Multi CAS
No
Molecular Formula
C9H12N2
Molecular Weight
148.200000
Exact Mass
148.100048
SMILES
C1CNCCC2=C1C=CN=C2
InChI
InChI=1S/C9H12N2/c1-4-10-5-3-9-7-11-6-2-8(1)9/h2,6-7,10H,1,3-5H2
InChIKey
TYCKRCIGLWSVCK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.44
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.51
TPSA
24.92
LogP / Solubility
WLOGP
0.77
MLOGP
0.67
XLogP3
0.7
Consensus LogP
0.71
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.26
Class (SILICOS-IT)
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)
-3.08
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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