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CAS RN: 1353636-78-8
1H-1,2,3-Triazole-4-carboxylic acid, 1-cyclopropyl-, ethyl ester
- Product code: SSC-043581
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 | Shanghai | Inquiry |
1353636-78-8 / ethyl 1-cyclopropyltriazole-4-carboxylate
Basic Information
CAS
1353636-78-8
Multi CAS
No
Molecular Formula
C8H11N3O2
Molecular Weight
181.190000
Exact Mass
181.085127
SMILES
CCOC(=O)C1=CN(N=N1)C2CC2
InChI
InChI=1S/C8H11N3O2/c1-2-13-8(12)7-5-11(10-9-7)6-3-4-6/h5-6H,2-4H2,1H3
InChIKey
SHPTYEDRKGYXNB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
44.25
TPSA
57.01
LogP / Solubility
WLOGP
0.79
MLOGP
0.69
XLogP3
0.7
Consensus LogP
0.73
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
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)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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