![CAS 1823794-60-0 Tert-Butyl 4-(2-Aminoethyl)-4,5-Dihydro-1H-Pyrrolo[1,2-A][1,4]Diazepine-2(3H)-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1823794-60-0.gif)
CAS RN: 1823794-60-0
Tert-Butyl 4-(2-Aminoethyl)-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.20250616 | 25mg / 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1823794-60-0
- Purity/Analytical Methods: >99.0%
1823794-60-0 / tert-butyl 4-(2-aminoethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylate
Basic Information
CAS
1823794-60-0
Multi CAS
No
Molecular Formula
C15H25N3O2
Molecular Weight
279.380000
Exact Mass
279.194677
SMILES
CC(C)(C)OC(=O)N1CC(CN2C=CC=C2C1)CCN
InChI
InChI=1S/C15H25N3O2/c1-15(2,3)20-14(19)18-10-12(6-7-16)9-17-8-4-5-13(17)11-18/h4-5,8,12H,6-7,9-11,16H2,1-3H3
InChIKey
CMEOCMAGVCDLOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
78.24
TPSA
60.49
LogP / Solubility
WLOGP
2.2
MLOGP
1.95
XLogP3
0.8
Consensus LogP
1.65
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly 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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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