CAS RN: 1169563-99-8
4-(5-AMino-1H-pyrazol-3-yl)piperidin-1-carboxylic acid tert-butyl ester
- Product code: SSC-016772
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1169563-99-8 / tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate
tert-butyl 4-(5-amino-1H-pyrazol-3-yl)piperidine-1-carboxylate | RefChem:893756 | 835-297-3
Basic Information
CAS
1169563-99-8
Multi CAS
No
Molecular Formula
C13H22N4O2
Molecular Weight
266.340000
Exact Mass
266.174276
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C2=CC(=NN2)N
InChI
InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-6-4-9(5-7-17)10-8-11(14)16-15-10/h8-9H,4-7H2,1-3H3,(H3,14,15,16)
InChIKey
RPOLHXPGLRUGBT-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(5-amino-1H-pyrazol-3-yl)piperidine-1-carboxylate
RefChem:893756
835-297-3
tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate
4-(5-AMINO-1H-PYRAZOL-3-YL)-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.78
TPSA
84.24
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
1.3
Consensus LogP
1.76
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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