![CAS 1224194-51-7 TERT-BUTYL 3-(4-BROMO-1H-PYRAZOL-1-YL)-8-AZABICYCLO[3.2.1]OCTANE-8-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1224194-51-7.gif)
CAS RN: 1224194-51-7
TERT-BUTYL 3-(4-BROMO-1H-PYRAZOL-1-YL)-8-AZABICYCLO[3.2.1]OCTANE-8-CARBOXYLATE
- Product code: SSC-025342
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1224194-51-7 / tert-butyl 3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
Basic Information
CAS
1224194-51-7
Multi CAS
No
Molecular Formula
C15H22BrN3O2
Molecular Weight
356.260000
Exact Mass
355.089540
SMILES
CC(C)(C)OC(=O)N1C2CCC1CC(C2)N3C=C(C=N3)Br
InChI
InChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-11-4-5-12(19)7-13(6-11)18-9-10(16)8-17-18/h8-9,11-13H,4-7H2,1-3H3
InChIKey
DYFRMWZTVXTFPY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
83.08
TPSA
47.36
LogP / Solubility
WLOGP
3.75
MLOGP
3.32
XLogP3
2.9
Consensus LogP
3.32
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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