1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid

• ChemBase ID: 160793
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: C1CC=C(CN1C)C(=O)O
• Canonical SMILES: CN1CC(=CCC1)C(=O)O
• InChI: InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)
• InChIKey: DNJFTXKSFAMXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid
• IUPAC Traditional name: arecaidine
• Synonyms: 4-Hydroxyphenyl-α-D-glucopyranoside; Hydroquinone O-α-D-Glucopyranoside; α-Arbutin

Database IDs

• CAS Number: 84380-01-8
• PubChem SID: 162254928
• PubChem CID: 10355

CALCULATED PROPERTIES

• Acid pKa: 3.7813406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4627926
• LogD (pH = 7.4): -2.462997
• Log P: -2.4583297
• Molar Refractivity: 39.0919 cm^3
• Polarizability: 14.704802 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true