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

• ChemBase ID: 130679
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: CN1CCC=C(C1)C(=O)O.Cl
• Canonical SMILES: CN1CC(=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: 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: arecaidine hydrochloride
• Synonyms: Arecaidine hydrochloride; 1,2,5,6-四氢-1-甲基烟酸; 槟榔次碱 盐酸盐

Database IDs

• CAS Number: 6018-28-6
• MDL Number: MFCD00051993
• PubChem SID: 24890960; 162224957
• PubChem CID: 12305194

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

PROPERTIES

Safety Information

• RTECS: QT2087000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Grade: analytical standard, for drug analysis
• Salt Data: HCl
• Classification: Genuine Natural Compounds