CAS RN: 1263286-45-8
“tert-butyl 4-(3-aMino-1H-1,2,4-triazol-5-yl)piperazine-1-carboxylate”
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250903 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1263286-45-8
- Purity/Analytical Methods: >99.0%
1263286-45-8 / tert-butyl 4-(5-amino-1H-1,2,4-triazol-3-yl)piperazine-1-carboxylate
Basic Information
CAS
1263286-45-8
Multi CAS
No
Molecular Formula
C11H20N6O2
Molecular Weight
268.320000
Exact Mass
268.164774
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NNC(=N2)N
InChI
InChI=1S/C11H20N6O2/c1-11(2,3)19-10(18)17-6-4-16(5-7-17)9-13-8(12)14-15-9/h4-7H2,1-3H3,(H3,12,13,14,15)
InChIKey
FMFWXSKIJZNPNK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
70.82
TPSA
100.37
LogP / Solubility
WLOGP
0.44
MLOGP
0.4
XLogP3
0.8
Consensus LogP
0.55
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-4.04
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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