![CAS 1251000-46-0 3-Aminomethyl-6,7-Dihydro-5H,9H-[1,2,4]Triazolo[4,3-A][1,4]Diazepine-8-Carboxylic Acid Tert-Butyl Ester(WX140089) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251000-46-0.gif)
CAS RN: 1251000-46-0
3-Aminomethyl-6,7-Dihydro-5H,9H-[1,2,4]Triazolo[4,3-A][1,4]Diazepine-8-Carboxylic Acid Tert-Butyl Ester(WX140089)
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.20251224 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251000-46-0
- Purity/Analytical Methods: >99.0%
1251000-46-0 / tert-butyl 3-(aminomethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate
Basic Information
CAS
1251000-46-0
Multi CAS
No
Molecular Formula
C12H21N5O2
Molecular Weight
267.330000
Exact Mass
267.169525
SMILES
CC(C)(C)OC(=O)N1CCCN2C(=NN=C2CN)C1
InChI
InChI=1S/C12H21N5O2/c1-12(2,3)19-11(18)16-5-4-6-17-9(7-13)14-15-10(17)8-16/h4-8,13H2,1-3H3
InChIKey
SPRWBMLFGUVARD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
69.17
TPSA
86.27
LogP / Solubility
WLOGP
0.88
MLOGP
0.78
XLogP3
-0.9
Consensus LogP
0.25
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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