![CAS 1823395-32-9 Tert-Butyl 4-Hydroxy-4,5-Dihydro-1H-Pyrrolo[1,2-A][1,4]Diazepine-2(3H)-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1823395-32-9.gif)
CAS RN: 1823395-32-9
Tert-Butyl 4-Hydroxy-4,5-Dihydro-1H-Pyrrolo[1,2-A][1,4]Diazepine-2(3H)-Carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250113 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1823395-32-9
- Purity/Analytical Methods: >99.0%
1823395-32-9 / tert-butyl 4-hydroxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylate
Basic Information
CAS
1823395-32-9
Multi CAS
No
Molecular Formula
C13H20N2O3
Molecular Weight
252.310000
Exact Mass
252.147393
SMILES
CC(C)(C)OC(=O)N1CC(CN2C=CC=C2C1)O
InChI
InChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-7-10-5-4-6-14(10)8-11(16)9-15/h4-6,11,16H,7-9H2,1-3H3
InChIKey
MIQDTHRSKHBIRP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.08
TPSA
54.7
LogP / Solubility
WLOGP
1.6
MLOGP
1.41
XLogP3
0.5
Consensus LogP
1.17
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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