3-(3-aminopropyl)benzoic acid hydrochloride

• ChemBase ID: 160451
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c1(cccc(c1)CCCN)C(=O)O.Cl
• Canonical SMILES: NCCCc1cccc(c1)C(=O)O.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c11-6-2-4-8-3-1-5-9(7-8)10(12)13;/h1,3,5,7H,2,4,6,11H2,(H,12,13);1H
• InChIKey: MLHQSMUQVWLINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminopropyl)benzoic acid hydrochloride
• IUPAC Traditional name: 3-(3-aminopropyl)benzoic acid hydrochloride
• Synonyms: 3-(3-Aminopropyl)benzoic Acid Hydrochloride

Database IDs

• PubChem SID: 162254586
• PubChem CID: 71313347

CALCULATED PROPERTIES

• Acid pKa: 4.0701284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7858045
• LogD (pH = 7.4): -0.77377003
• Log P: -0.7734668
• Molar Refractivity: 51.1436 cm^3
• Polarizability: 19.622568 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A628245

An impurity of Fesoterodine (F321300). A degradation product of Fesoterodine formed under stress conditions in tablet dosage forms.

REFERENCES

• Miyabe, K., et al.: J. Sep. Sci., 27, 853 (2004)
• Kapoor, N., et al.: Anal. Chim. Acta, 570, 41 (2004)
• Hefnawy, M., et al.: J. Pharm. Biomed. Anal., 50, 527 (2004)