![CAS 1190897-26-7 ethyl 3-hydroxy-8,9-dihydro-5H-pyridazino[3,4-d]azepine-7(6H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1190897-26-7.gif)
CAS RN: 1190897-26-7
ethyl 3-hydroxy-8,9-dihydro-5H-pyridazino[3,4-d]azepine-7(6H)-carboxylate
- Product code: SSC-019549
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 | Beijing | Inquiry |
1190897-26-7 / ethyl 3-oxo-5,6,8,9-tetrahydro-2H-pyridazino[3,4-d]azepine-7-carboxylate
ethyl 3-hydroxy-8,9-dihydro-5H-pyridazino[3,4-d]azepine-7(6H)-carboxylate | MFCD12756173 | ethyl 3-oxo-5,6,8,9-tetrahydro-2H-pyridazino[3,4-d]azepine-7-carboxylate
Basic Information
CAS
1190897-26-7
Multi CAS
Yes
Molecular Formula
C11H15N3O3
Molecular Weight
237.250000
Exact Mass
237.111341
SMILES
CCOC(=O)N1CCC2=CC(=O)NN=C2CC1
InChI
InChI=1S/C11H15N3O3/c1-2-17-11(16)14-5-3-8-7-10(15)13-12-9(8)4-6-14/h7H,2-6H2,1H3,(H,13,15)
InChIKey
NMPMZCGARURKBH-UHFFFAOYSA-N
Synonyms
ethyl 3-hydroxy-8,9-dihydro-5H-pyridazino[3,4-d]azepine-7(6H)-carboxylate
MFCD12756173
ethyl 3-oxo-5,6,8,9-tetrahydro-2H-pyridazino[3,4-d]azepine-7-carboxylate
7H-Pyridazino[3,4-d]azepine-7-carboxylic acid, 2,3,5,6,8,9-hexahydro-3-oxo-, ethyl ester
ethyl 3-hydroxy-5,6,8,9-tetrahydro-7H-pyridazino[3,4-d]azepine-7-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.86
TPSA
75.29
LogP / Solubility
WLOGP
0.33
MLOGP
0.29
XLogP3
-0.2
Consensus LogP
0.14
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
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)
-3.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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