![CAS 886364-45-0 7-AMINO-4-BOC-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE, 95%(HPLC) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/886364-45-0.png)
CAS RN: 886364-45-0
7-AMINO-4-BOC-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE, 95%(HPLC)
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.20251227 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINA927406
886364-45-0 / tert-butyl 7-amino-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
Basic Information
CAS
886364-45-0
Multi CAS
No
Molecular Formula
C14H21N3O2
Molecular Weight
263.340000
Exact Mass
263.163377
InChI
InChI=1S/C14H21N3O2/c1-14(2,3)19-13(18)17-7-6-16-12-5-4-11(15)8-10(12)9-17/h4-5,8,16H,6-7,9,15H2,1-3H3
InChIKey
DYBHUNQSDZAALX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
75.99
TPSA
67.59
LogP / Solubility
WLOGP
2.43
MLOGP
2.15
XLogP3
1.7
Consensus LogP
2.09
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
