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

• ChemBase ID: 55851
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: C1NCCC(C1)Oc1ccccc1C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccccc1OC1CCNCC1.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c14-12(15)10-3-1-2-4-11(10)16-9-5-7-13-8-6-9;/h1-4,9,13H,5-8H2,(H,14,15);1H
• InChIKey: RQWGPTKBRMVUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yloxy)benzoic acid hydrochloride
• IUPAC Traditional name: 2-(piperidin-4-yloxy)benzoic acid hydrochloride
• Synonyms: 2-(Piperidin-4-yloxy)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD19103486
• PubChem SID: 162060614
• PubChem CID: 56773809

CALCULATED PROPERTIES

• Acid pKa: 3.7129965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3603263
• LogD (pH = 7.4): -1.3560419
• Log P: -1.3552554
• Molar Refractivity: 59.9338 cm^3
• Polarizability: 23.344194 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