2-[2-(piperidin-1-ylmethyl)phenoxy]acetic acid hydrochloride

• ChemBase ID: 15801
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: C(c1c(cccc1)OCC(=O)O)N1CCCCC1.Cl
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCCC1.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c16-14(17)11-18-13-7-3-2-6-12(13)10-15-8-4-1-5-9-15;/h2-3,6-7H,1,4-5,8-11H2,(H,16,17);1H
• InChIKey: JXWDRAYLNHPPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(piperidin-1-ylmethyl)phenoxy]acetic acid hydrochloride
• IUPAC Traditional name: 2-(piperidin-1-ylmethyl)phenoxyacetic acid hydrochloride
• Synonyms: [2-(Piperidin-1-ylmethyl)phenoxy]-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD06801220
• PubChem SID: 160979108
• PubChem CID: 45075050

CALCULATED PROPERTIES

• Acid pKa: 3.6047943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6480395
• LogD (pH = 7.4): -0.66488403
• Log P: -0.64553607
• Molar Refractivity: 69.2905 cm^3
• Polarizability: 27.042704 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false