![CAS 1029720-45-3 Tert-Butyl 4,5,7,8-Tetrahydropyrazolo[3,4-D]Azepine-6(1H)-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1029720-45-3.gif)
CAS RN: 1029720-45-3
Tert-Butyl 4,5,7,8-Tetrahydropyrazolo[3,4-D]Azepine-6(1H)-Carboxylate
Product Availability
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| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250709 | 25mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1029720-45-3
- Purity/Analytical Methods: >99.0%
1029720-45-3 / tert-butyl 4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate
TERT-BUTYL 4,5,7,8-TETRAHYDROPYRAZOLO[3,4-D]AZEPINE-6(1H)-CARBOXYLATE | tert-butyl 4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate | tert-butyl 4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(2H)-carboxylate
Basic Information
CAS
1029720-45-3
Multi CAS
No
Molecular Formula
C12H19N3O2
Molecular Weight
237.300000
Exact Mass
237.147727
SMILES
CC(C)(C)OC(=O)N1CCC2=C(CC1)NN=C2
InChI
InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-6-4-9-8-13-14-10(9)5-7-15/h8H,4-7H2,1-3H3,(H,13,14)
InChIKey
PJISIGKHCIEAKT-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 4,5,7,8-TETRAHYDROPYRAZOLO[3,4-D]AZEPINE-6(1H)-CARBOXYLATE
tert-butyl 4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate
tert-butyl 4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(2H)-carboxylate
tert-butyl 2H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepine-6-carboxylate
1,1-Dimethylethyl 4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(2H)-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.8
TPSA
58.22
LogP / Solubility
WLOGP
1.75
MLOGP
1.54
XLogP3
1.4
Consensus LogP
1.56
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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