CAS RN: 1211876-26-4
tert-butyl 4-(3-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
- Product code: SSC-022935
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: 1g, 0.1g, 10g, 0.25g, 5g
- Available purity: >95%
- Inventory rows with stock: 10
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Beijing | Inquiry |
| 1g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 0.1g | -- | 4 In Stock | Hong Kong | Inquiry |
| 0.1g | >95% | 4 In Stock | Shenzhen | Inquiry |
| 10g | -- | 4 In Stock | Shenzhen | Inquiry |
| 10g | >95% | 4 In Stock | Hong Kong | Inquiry |
| 0.25g | -- | 3 In Stock | Shanghai | Inquiry |
| 0.25g | >95% | 3 In Stock | Shanghai | Inquiry |
| 5g | -- | 2 In Stock | Beijing | Inquiry |
| 5g | >95% | 2 In Stock | Shanghai | Inquiry |
1211876-26-4 / tert-butyl 4-(3-bromopyrazol-1-yl)piperidine-1-carboxylate
tert-butyl 4-(3-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate | RefChem:893686 | 964-109-3
Basic Information
CAS
1211876-26-4
Multi CAS
No
Molecular Formula
C13H20BrN3O2
Molecular Weight
330.220000
Exact Mass
329.073890
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2C=CC(=N2)Br
InChI
InChI=1S/C13H20BrN3O2/c1-13(2,3)19-12(18)16-7-4-10(5-8-16)17-9-6-11(14)15-17/h6,9-10H,4-5,7-8H2,1-3H3
InChIKey
HZVCWGMCTPAYAC-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(3-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
RefChem:893686
964-109-3
1-Boc-4-(3-bromo-1-pyrazolyl)piperidine
MFCD26400826
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
76.01
TPSA
47.36
LogP / Solubility
WLOGP
3.22
MLOGP
2.85
XLogP3
2.6
Consensus LogP
2.89
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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