![CAS 1245645-41-3 tert-butyl 4-[2-(propan-2-yl)-2H-1,2,3,4-tetrazol-5-yl]piperazine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1245645-41-3.gif)
CAS RN: 1245645-41-3
tert-butyl 4-[2-(propan-2-yl)-2H-1,2,3,4-tetrazol-5-yl]piperazine-1-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250209 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1245645-41-3
- Purity/Analytical Methods: >99.0%
1245645-41-3 / tert-butyl 4-(2-propan-2-yltetrazol-5-yl)piperazine-1-carboxylate
Basic Information
CAS
1245645-41-3
Multi CAS
No
Molecular Formula
C13H24N6O2
Molecular Weight
296.370000
Exact Mass
296.196074
SMILES
CC(C)N1N=C(N=N1)N2CCN(CC2)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H24N6O2/c1-10(2)19-15-11(14-16-19)17-6-8-18(9-7-17)12(20)21-13(3,4)5/h10H,6-9H2,1-5H3
InChIKey
QEMDJHFHYJEGMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
78.22
TPSA
76.38
LogP / Solubility
WLOGP
1.31
MLOGP
1.17
XLogP3
1.9
Consensus LogP
1.46
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-3.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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