CAS RN: 119630-77-2
ARECAIDINE BUT-2-YNYL ESTER TOSYLATE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251114 | 10mg / 50mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS119630-77-2
- Purity/Analytical Methods: >99.0%
119630-77-2 / but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-methylbenzenesulfonic acid
ARECAIDINE BUT-2-YNYL ESTER TOSYLATE | But-2-yn-1-yl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate 4-methylbenzenesulfonate | N-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid but-2-ynyl ester tosylate
Basic Information
CAS
119630-77-2
Multi CAS
Yes
Molecular Formula
C18H23NO5S
Molecular Weight
365.400000
Exact Mass
365.129694
SMILES
CC#CCOC(=O)C1=CCCN(C1)C.CC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C11H15NO2.C7H8O3S/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10;1-6-2-4-7(5-3-6)11(8,9)10/h6H,5,7-9H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKey
GKPXMGUNTQSFGA-UHFFFAOYSA-N
Synonyms
ARECAIDINE BUT-2-YNYL ESTER TOSYLATE
But-2-yn-1-yl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate 4-methylbenzenesulfonate
N-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid but-2-ynyl ester tosylate
Arecaidine but-2-ynyl ester (tosylate)
but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-methylbenzenesulfonic acid
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.39
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
95.6
TPSA
83.91
LogP / Solubility
WLOGP
2.06
MLOGP
1.83
XLogP3
2.06
Consensus LogP
1.98
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly 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)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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