prop-2-yn-1-yl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide

• ChemBase ID: 134302
• Molecular Formular: C10H14BrNO2
• Molecular Mass: 260.12766
• Monoisotopic Mass: 259.02079069
• SMILES: CN1CCC=C(C1)C(=O)OCC#C.Br
• Canonical SMILES: CN1CC(=CCC1)C(=O)OCC#C.Br
• InChI: InChI=1S/C10H13NO2.BrH/c1-3-7-13-10(12)9-5-4-6-11(2)8-9;/h1,5H,4,6-8H2,2H3;1H
• InChIKey: LRPUAFALRBYLTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide
• IUPAC Traditional name: prop-2-yn-1-yl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate hydrobromide
• Synonyms: 1-Methyl-1,2,5,6-tetrahydro-3-pyridine carboxylic acid propargyl ester hydrobromide; APE; Arecaidine propargyl ester hydrobromide

Database IDs

• CAS Number: 116511-28-5
• MDL Number: MFCD00078566
• PubChem SID: 162228579; 24277820
• PubChem CID: 189406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.650046
• LogD (pH = 7.4): 0.119816534
• Log P: 0.8768857
• Molar Refractivity: 51.4412 cm^3
• Polarizability: 19.373457 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CHRM2(1129)

DETAILS

Sigma Aldrich - A140

Biochem/physiol Actions
Potent muscarinic acetylcholine receptor agonist exhibiting slight selectivity for M2 receptors; inactive at nicotinic receptors.