![CAS 37704-44-2 METHYL 2-HYDROXY-4-OXO-4,6,7,8,9,10-HEXAHYDROPYRIDO[1,2-A]AZEPINE-1-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/37704-44-2.gif)
CAS RN: 37704-44-2
METHYL 2-HYDROXY-4-OXO-4,6,7,8,9,10-HEXAHYDROPYRIDO[1,2-A]AZEPINE-1-CARBOXYLATE
- Product code: SSC-145143
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 |
37704-44-2 / methyl 2-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate
Basic Information
CAS
37704-44-2
Multi CAS
No
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
InChI
InChI=1S/C12H15NO4/c1-17-12(16)11-8-5-3-2-4-6-13(8)10(15)7-9(11)14/h7,14H,2-6H2,1H3
InChIKey
SFHKBRKOHLUOMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.26
TPSA
68.53
LogP / Solubility
WLOGP
1.07
MLOGP
0.94
XLogP3
1
Consensus LogP
1
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
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)
-3.41
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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