CAS RN: 1851931-98-0
METHYL 1-(BUT-3-YN-1-YL)-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251111 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1851931-98-0
- Purity/Analytical Methods: >99.0%
1851931-98-0 / methyl 1-but-3-ynyltriazole-4-carboxylate
Basic Information
CAS
1851931-98-0
Multi CAS
No
Molecular Formula
C8H9N3O2
Molecular Weight
179.180000
Exact Mass
179.069477
SMILES
COC(=O)C1=CN(N=N1)CCC#C
InChI
InChI=1S/C8H9N3O2/c1-3-4-5-11-6-7(9-10-11)8(12)13-2/h1,6H,4-5H2,2H3
InChIKey
CHJJXHRSOVKEHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
44.81
TPSA
57.01
LogP / Solubility
WLOGP
0.09
MLOGP
0.07
XLogP3
0.4
Consensus LogP
0.19
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.26
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)
-3.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
PF-739
- CAS RN: 1852452-14-2
- Product Code: starshine_CAS1852452-14-2
- Purity/Analytical method: >99.0%
-
4-[1,1′-Biphenyl]-3-yl-6-chloro-2-phenylpyrimidine
- CAS RN: 1852465-76-9
- Product Code: starshine_CAS1852465-76-9
- Purity/Analytical method: >99.0%
-
Pyrimidine, 4-chloro-2-phenyl-6-[1,1′:3′,1”-terphenyl]-5′-yl-
- CAS RN: 1852465-84-9
- Product Code: starshine_CAS1852465-84-9
- Purity/Analytical method: >99.0%
-
MGV354
- CAS RN: 1852495-86-3
- Product Code: starshine_CAS1852495-86-3
- Purity/Analytical method: >99.0%
-
(4-(4-amino-3-methylphenyl)piperidin-1-yl)(cyclopropyl)methanone
- CAS RN: 1852497-07-4
- Product Code: SSC-085741
![CAS 1852465-76-9 4-[1,1′-Biphenyl]-3-yl-6-chloro-2-phenylpyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1852465-76-9.gif)
![CAS 1852465-84-9 Pyrimidine, 4-chloro-2-phenyl-6-[1,1′:3′,1”-terphenyl]-5′-yl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1852465-84-9.gif)
