3-(piperidin-4-yloxy)benzoic acid hydrochloride

• ChemBase ID: 55852
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: C1CNCCC1Oc1cc(ccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1cccc(c1)OC1CCNCC1.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c14-12(15)9-2-1-3-11(8-9)16-10-4-6-13-7-5-10;/h1-3,8,10,13H,4-7H2,(H,14,15);1H
• InChIKey: NJHBJSAWYAVPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yloxy)benzoic acid hydrochloride
• IUPAC Traditional name: 3-(piperidin-4-yloxy)benzoic acid hydrochloride
• Synonyms: 3-(Piperidin-4-yloxy)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD19103487
• PubChem SID: 162060615
• PubChem CID: 56773810

CALCULATED PROPERTIES

• Acid pKa: 3.8376322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3622082
• LogD (pH = 7.4): -1.3560333
• Log P: -1.355284
• Molar Refractivity: 59.9338 cm^3
• Polarizability: 23.341997 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false