![CAS 1251016-63-3 3,4,6,7-Tetrahydro-[1,2,3]triazolo[4,5-c]pyridine-5-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251016-63-3.gif)
CAS RN: 1251016-63-3
3,4,6,7-Tetrahydro-[1,2,3]triazolo[4,5-c]pyridine-5-carboxylic acid tert-butyl ester
- Product code: SSC-029736
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1251016-63-3 / tert-butyl 2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxylate
Basic Information
CAS
1251016-63-3
Multi CAS
No
Molecular Formula
C10H16N4O2
Molecular Weight
224.260000
Exact Mass
224.127326
SMILES
CC(C)(C)OC(=O)N1CCC2=NNN=C2C1
InChI
InChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)14-5-4-7-8(6-14)12-13-11-7/h4-6H2,1-3H3,(H,11,12,13)
InChIKey
ZRLOOYBJFUODRF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.7
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.73
TPSA
71.11
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
0.4
Consensus LogP
0.82
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.03
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)
-3.31
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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