5-carboxy-1-methyl-1,2,3,6-tetrahydropyridin-1-ium chloride

• ChemBase ID: 302045
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C[NH+]1CCC=C(C1)C(=O)O.[Cl-]
• Canonical SMILES: C[NH+]1CC(=CCC1)C(=O)O.[Cl-]
• InChI: InChI=1S/C7H11NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h3H,2,4-5H2,1H3,(H,9,10);1H
• InChIKey: PIVDNPNYIBGXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carboxy-1-methyl-1,2,3,6-tetrahydropyridin-1-ium chloride
• IUPAC Traditional name: 3-carboxy-1-methyl-1,2,5,6-tetrahydropyridin-1-ium chloride
• Synonyms: 1-Methyl-1,2,5,6-tetrahydronicotinic acid hydrochloride; Arecaidine hydrochloride; 盐酸槟榔碇

Database IDs

• CAS Number: 6018-28-6
• MDL Number: MFCD00051993
• Beilstein Number: 3913792
• Merck Index: 14777

CALCULATED PROPERTIES

• Acid pKa: 3.7813406
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4627926
• LogD (pH = 7.4): -2.462997
• Log P: -2.4583297
• Molar Refractivity: 50.1088 cm^3
• Polarizability: 14.651347 Å^3
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 260°C dec.

Safety Information

• RTECS: QT2087000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%