2-[2-(2-methylpiperidin-1-yl)ethoxy]benzoic acid hydrochloride

• ChemBase ID: 270850
• Molecular Formular: C15H22ClNO3
• Molecular Mass: 299.79308
• Monoisotopic Mass: 299.12882125
• SMILES: c1(C(=O)O)c(OCCN2C(C)CCCC2)cccc1.Cl
• Canonical SMILES: CC1CCCCN1CCOc1ccccc1C(=O)O.Cl
• InChI: InChI=1S/C15H21NO3.ClH/c1-12-6-4-5-9-16(12)10-11-19-14-8-3-2-7-13(14)15(17)18;/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,17,18);1H
• InChIKey: BPDJPCBZUBTITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methylpiperidin-1-yl)ethoxy]benzoic acid hydrochloride
• IUPAC Traditional name: 2-[2-(2-methylpiperidin-1-yl)ethoxy]benzoic acid hydrochloride
• Synonyms: 2-[2-(2-methylpiperidin-1-yl)ethoxy]benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD17977007
• PubChem SID: 164326760
• PubChem CID: 50988195

CALCULATED PROPERTIES

• Acid pKa: 3.4749362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.02546209
• LogD (pH = 7.4): 0.020955743
• Log P: 0.027555004
• Molar Refractivity: 74.3573 cm^3
• Polarizability: 28.85999 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%